Развитие и применение квантовохимического метода функций Грина
Диссертация
Результаты проведенных расчетов использовались для интерпретация новейших фотоэлектронных спектров пятичленных гетероциклов фурана, пиррола, тиофена и селенофена, 2- и 3-галогенпроизводных (CI, Br, I) тиофена, нуклеиновых оснований (пурина, пиримидина, цитозина, тимина, аденина и гуанина), молекул XCN (X = CI, Br, I), CF4, SiF4 и H2Se. Получены новые сведения относительно фотоэлектронных спектров… Читать ещё >
Содержание
- Глава I. Теория
- 1. 1. Одночастичная и двухчастичная функции Грина
- 1. 2. Метод алгебраического диаграммного построения (ADC)
- 1. 3. Общие свойства приближений ADC
- 1. 4. Формализм промежуточных состояний (ISR)
- 1. 5. Сравнение с другими методами
- Глава II. Построение квантовохимических методов на основе приближений ADC и ADC / ISR для функций Грина
- 2. 1. Недайсоновское приближение nD-ADC (3) для электронного пропагатора
- 2. 1. 1. Улучшенное описание одноэлектронной плотности
- 2. 1. Недайсоновское приближение nD-ADC (3) для электронного пропагатора
Список литературы
- Fetter A. L., Waleeka J. D. Quantum theory of many-particle systems New York: McGraw-Hill, 1971.-601 p.
- Абрикосов А. А., Горьков JI. П., Дзялошииский И. Е. Методы квантовой теории поля в статистической физике М.: Физматгиз, 1962- 443 с.
- Бонч-Бруевич В. Л., Тябликов С. В. Метод функций Грина в статистической механике-М.: Физматгиз, 1961−312 с.
- МарчН., ЯнгУ., СампантхарС. Проблема многих тел в квантовой механике Пер. с англ.- М.: Мир, 1969 — 496 с.
- Манук Р. Фейнмановские диаграммы в проблеме многих тел Пер. с англ.-М.: Мир, 1969 — 366 с.
- ФейнманР.П. Квантовая электродинамика- Пер. с англ.- М.: Мир, 1964.-220 с.
- Мигдал А. Б. Теория конечных Ферми-систем и свойства атомных ядер 2е изд., перераб. и доп.- М.: Наука, 1983- 432 с.
- Пайнс Д. Проблема многих тел Пер. с англ.- М.: ИЛ, 1963 — 191 с.
- Гугенгольц Н. Квантовая теория систем многих тел Пер. с англ.- М.: Мир, 1967.-174 с.
- КумарК. Теория возмущений и проблема многих тел для атомного ядра Пер. с англ.- М.: Мир, 1964.-296 с.
- Таулес Д. Квантовая механика систем многих частиц.- Пер. с англ.- М.: ИЛ, 1963.-231 с.
- Schirmer J. Beyond the random-phase approximation: a new approximation scheme for the polarization propagator // Phys. Rev. A 1982 — Vol. 26 — P. 2395−2416.
- Schirmer J. Closed-form intermediate representations of many-body propagators and resolvent matrices // Phys. Rev. A- 1991- Vol. 43- P. 4647−4659.
- Mertins F., Schirmer J. Algebraic propagator approaches and intermediate-state representations. I. The biorthogonal and unitary coupled-cluster methods // Phys. Rev. A.- 1996.- Vol. 53.- P. 2140−2152.
- Mertins F., Schirmer J., TarantelliA. Algebraic propagator approaches and intermediate-state representations. II. The equation-of-motion methods for N, N±, N±2 electrons // Phys. Rev. A.- 1996.- Vol. 53.- P. 2153−2168.
- Schirmer J., Cederbaum L. S., Walter 0. New approach to the one-particle Green’s function for finite Fermi systems // Phys. Rev. A.- 1983- Vol. 28-P. 1237−1259.
- Niessen von W., Schirmer J., Cederbaum L. S. Computational methods for the one-particle Green’s function // Comp. Phys. Rep 1984.- Vol. 1- P. 57 125.
- Block Lanczos and many-body theory: Application to the one-particle Green’s function / H.-G. Weikert, H.-D. Meyer, L. S. Cederbaum, F. Tarantelli // J. Chem. Phys.- 1996.- Vol. 104, — P.7122−7138.
- Angonoa G., Walter 0., Schirmer J. Theoretical K-shell ionization spectra of N2 and CO by a fourth-order Green’s function method // J. Chem. Phys-1987.-Vol. 87.-P. 6789−6801.
- Schirmer J., ThielA. An intermediate state representation approach to K-shell ionization in molecules. I. Theory // J. Chem. Phys.- 2001 Vol. 115.-P. 10 621−10 635.
- ThielA., Schirmer J., KoppelH. An intermediate state representation approach to K-shell ionization in molecules. II. Computational tests // J. Chem. Phys.- 2003.- Vol. 119.- P. 2088−2101.
- Barth A., Schirmer J. Theoretical core-level excitation spectra of N2 and CO by a new polarization propagator method // J. Phys. B 1985 — Vol. 18 — P. 867−885.
- Gottfried F. 0., Cederbaum L. S., Tarantelli F. The Auger spectra of CF4 in the light of foreign imaging // J. Chem. Phys.- 1996.- Vol. 104.- P. 97 549 767.
- Gottfried F. O., Cederbaum L. S., Tarantelli F. Ab initio block-Lanczos calculation of the Auger spectra of CF4: Strong two-hole localization effects and foreign imaging // Phys. Rev. A 1996 — Vol. 53.- P. 2118−2129.
- Tarantelli A., Cederbaum L. S. Particle-particle propagator in the algebraic diagrammatic construction scheme at third order // Phys. Rev. A- 1989-Vol.39.-P. 1656−1664.
- Tarantelli A., Cederbaum L. S. Approximation scheme for the three-particle propagator // Phys. Rev. A.- 1992 Vol. 46 — P. 81−94.
- Schirmer J., Mertins F. Size consistency of an algebraic propagator approach // Int. J. Quantum. Chem.- 1996.- Vol. 58.-P. 329−339.
- McWeeny R. Methods of molecular quantum mechanics 2nd. ed — London: Academic Press, 1989 — 568 p.
- УилсонС. Электронные корреляции в молекулах- Пер. с англ.- М.: Мир, 1987.-304 с.
- Sekino Н., Bartlett R. J. A linear response, coupled-cluster theory for excitation energy // Int. J. Quantum Chem. Symp- 1984 Vol. 18 — P. 255 265.
- Geertsen J., Rittby M., Bartlett R. J. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO // Chem. Phys. Lett 1989 — Vol. 164.-P. 57−62.
- Stanton J. F., Bartlett R. J. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties // J. Chem. Phys 1993 — Vol. 98-P. 7029−7039.
- Comeau D. C., Bartlett R. J. The equation-of-motion coupled-cluster method: applications to open- and closed-shell reference states // Chem. Phys. Lett-1993.-Vol. 207.-P. 414−423.
- Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H20 / H. Koch, H. J. A. Jensen, P. Jeirgensen, T. Helgaker, J. Chem. Phys 1990 — Vol. 93.-P. 3345−3350.
- KochH., JergensenP. Coupled cluster response functions // J. Chem. Phys-1990.-Vol. 93.-P. 3333−3344.
- MukherjeeD., MukheijeeP. A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism // Chem. Phys.- 1979.- Vol. 39.- P. 325−335.
- GoshS., MukherjeeD., BhattacheryyaD. Spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies // Chem. Phys 1982 — Vol. 72 — P. 161−176.
- CizekJ. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods // J. Chem. Phys.- 1966.- Vol. 45.- P. 4256−4266.
- Bartlett R. J. Coupled cluster theory: An overview of recent developments // Modern Electronic Structure Theory, Part I / Ed. Yarkony D. R New York: World Scientific, 1995.- P. 1047−1131.
- Bartlett R. J., Stanton J. F. Applications of post-Hartree-Fock methods: A tutorial // Reviews in Computational Chemistry, Vol. 5 / Ed. Lipkowitz K. B., Boyd D. B.- New York: VCH, 1994.- P. 65−169.
- Bartlett R.J. Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry // J. Phys. Chem- 1989- Vol. 93.-P. 1697−1708.
- Electron correlation in molecules / M. Urban, I. Cernusak, V. Kello, J. Noga // Methods in Computational Chemistry, Vol. 1 / Ed. Wilson S New York: Plenum, 1987.-P. 117−250.
- Nakatsuji H., Hirao K. Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation // Chem. Phys. Lett 1977 — Vol. 47 — P. 569−571.
- Nakatsuji H., Ilirao K. Cluster expansion of the wavcfunction. Symmctry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory // J. Chem. Phys 1978.- Vol. 68.- P. 2053−2065.
- Nakatsuji H. Cluster expansion of the wavefunction. Excited states // Chem. Phys. Lett.- 1978, — Vol. 59.-P. 362−364.
- Nakatsuji H. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories // Chem. Phys. Lett.-1979.-Vol. 67.-P. 329−333.
- Nakatsuji H. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories // Chem. Phys. Lett.- 1979.- Vol. 67.- P. 334−342.
- Мак-Вини Р., Сатклиф Б. Квантовая механика молекул Пер. с англ.-М.: Мир, 1972.-380 с.
- ФудзинагаС. Метод молекулярных орбиталей- Пер. с японск- М.: Мир, 1983.-461 с.
- Абаренков И. В., Братцев В. Ф., Тулуб А. В. Начала квантовой химии.-М.: Высш. шк., 1989 303 с.
- СтепановН. Ф. Квантовая механика и квантовая химия- М.: Мир, 2001.- 520 с.
- Shavitt I. The method of configuration interaction // Modern Theoretical Chemistry, Vol.3 / Ed. Schaefer H. F. Ill New York: Plenum Press, 1977-P. 189−275.
- Saunders V. R., Lenthe van J. H. The direct CI method. A detailed analysis // Mol. Phys.- 1983.-Vol. 48.-P. 923−954.
- Roos В. O., Siegbahn P. E. M. The direct configuration interaction method from molecular integrals // Modern Theoretical Chemistry, Vol.3 / Ed. Schaefer H. F. Ill New York: Plenum Press, 1977.- P. 277−317.
- Siegbahn P. E. M. The direct CI method // Methods in Computational Molecular Physics / Ed. Diercksen G. F. H., Wilson S Dordrecht: Reidel, 1983.-P. 189−207.
- Shavit I. Unitary group approach to configuration interaction calculations of the electronic structure of atoms and molecules // The IMA Volumes in Mathematics and its Applications, Vol.15 / Ed. TruhlarD. G New York: Springer, 1988.-P. 300−349.
- Duch W. GRMS or graphical representation of model spaces // Lecture Notes in Chemistry, Vol.42 / Ed. Berthier G-Berlin: Springer, 1986 188 p.
- Kucharski S. A., Bartlett R. J. Fifth-order many-body perturbation theory and its relationship to various coupled-cluster approaches // Adv. Quantum. Chem.- 1986.-Vol. 18.-P. 281−344.
- Brandow B. H. Linked-cluster perturbation theory for closed- and open-shell systems//Adv. Quant. Chem.- 1977.-Vol. 10.-P. 187−249.
- Kvasnicka V. Application of diagrammatic quasidegenerate RSPT in quantum molecular physics // Adv. Chem. Phys- 1977.- Vol. 36 P. 345 412.
- Lindgren I. The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space // J. Phys. B 1974 — Vol. 7.-P.2441−2470.
- Kucharski S. A., Bartlett R. J. Multireference many-body perturbation theory // Int. J. Quantum Chem.: Quantum Chem. Symp.- 1988.- Vol. 22.- P. 383 405.
- DurandPh., MalrieuJ. P. Effective Hamiltonians and pseudo- operators as tools for rigorous modelling // Adv. Chem. Phys.- 1987 Vol. 67.- P. 321 412.
- Cederbaum L. S., SchirmerJ., Meyer II.-D. Block diagonalization of Hermitian matrices // J. Phys. A.- 1989.- Vol. 22.- P. 2427−2439.
- Tarantelli A., Cederbaum L. S. Block diagonalization in second quantization //J. Math. Phys.- 1990.-Vol. 31.-P. 828−837.
- Tarantelli A., Cederbaum L. S. On the connection between effective Hamiltonians and propagators // Lecture notes in chemistry. Vol. 52 / Ed. KaldorU.-Berlin: Springer, 1989.-P. 233−256.
- Goscinski D., Lukman B. Moment-conserving decoupling of green functions via pade approximations // Chem. Phys. Lett 1970 — Vol. 7 — P. 573−576.
- Pickup B. T., Goscinski O. Direct calculation of ionization energies I. Closed shells // Mol. Phys.- 1973.-Vol 26.-P. 1013−1035.
- Jorgensen P. Molecular and atomic applications of time-dependent Hartree-Fock theory// Annu. Rev. Phys. Chem 1975.- Vol. 26.- P. 359−380.
- Cederbaum L. S., Domke W. Theoretical aspects of ionization potentials and photoelectron spectroscopy: A Green’s function approach // Adv. Chem. Phys.- 1977.-Vol. 36.-P. 205−344.
- Cederbaum L. S. One-body Green’s function for atoms and molecules: theory and application // J. Phys. B: At. Mol. Phys.- 1975.- Vol. 8.- P. 290−303.
- Ortiz J. V. The electron propagator picture of molecular electronic structure // Computational chemistry: Reviews of current trends, Vol. 2 / Ed. Leszczyinski J Singapore: World Scientific 1997-P. 1−61.
- Niessen von W., Schirmer J., Cederbaum L. S. Computational methods for the one-particle Green’s function // Comp. Phys. Rep 1984 — Vol. 1- P. 57 125.
- Dolgounitcheva O., Zakrzewski V. G., Ortiz J. V. Vertical ionization energies of naphthalene // J. Phys. Chem. A 2000 — Vol. 104.- P. 1 003 210 034.
- O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Chem. Phys. 114, 130 (2001).
- Valence one-electron and shake up ionization bands of carbon clusters. I. The C" (n = 3, 5, 7, 9) chains / M. S. Dclcuze, M. G. Giuffreda, J-P. Francois, L. S. Cederbaum // J. Chem. Phys.- 1999.- Vol. 111, — P. 5851−5865.
- Valence one-electron and shake-up ionization bands of carbon clusters. II The C" (n = 4, 6, 8, 10) rings / M. S. Deleuze, M. G. Giuffreda, J.-P. Francois, L. S. Cederbaum // J. Chem. Phys.- 2000, — Vol. 112.- P. 53 255 338.
- HiifherS. Photoelectron Spectroscopy: Principles and applications-Heidelberg: Springer, 2003- 662 p.
- TurnerD. W. Molecular photoelectron spectroscopy- New York: Wiley, 1970.-396 p.
- Rabalais J. W. Principles of ultraviolet photoelectron spectroscopy.- New York: Wiley, 1977.-472 p.
- Berkowitz J. Photoabsorption, photoionization and photoelectron spectroscopy New York: Academic Press, 1979 — 469 p.
- Siegbahn K., Nordling C., Johansson G., Hedman J., Heden P. F., Hamrin K., Gelius U., Bergmark T., Werme L. O., Manne R., Baer Y. ESCA applied to free molecules-Amsterdam: North-Holland, 1969.-201 p.
- KochE. E. (ed.) Handbook of synchrotron radiation, Vol. 1- Amsterdam: North-Holland, 1983.-605 p.
- WeigoldE., McCarthy I. Electron momentum spectroscopy- New York: Kluwer, 1999.-269 p.
- Ohrn Y., Born G. Molecular electron propagator theory and calculations // Adv. Quantum Chem.- 1981.-Vol. 13.-P. 1−88.
- Cederbaum L. S. Application of Green’s functions to excitations accompanying photoionization in atoms and molecules // Mol. Phys 1974-Vol. 28.-P. 479−493.
- Theoretical studies of inner-valence-shell photoionization cross sections in N2 and CO / P. W. Langhoff, S. R. Langhoff, J. Schirmcr, L. S. Cederbaum, W. Domcke, W. von Niessen // Chem. Phys.- 1981.- Vol. 58.- P. 71−91.
- ArnebergR., MullerJ., Manne R. Configuration interaction calculations of satellite structure in photoelectron spectra of H20 // Chem. Phys- 1982-Vol. 64.-P. 249−258.-350 107. Aberg T. Theory of X-Ray Satellites // Phys. Rev.- 1967.- Vol. 156 P. 3541.
- Martin R. L., Shirley D. A. Theory of core-level photoemission correlation state spectra // J. Chem. Phys.- 1976.- Vol. 64.- P. 3685−3689.
- McLachlan A. D., Ball M. A. Time-dependent Hartree-Fock theory for molecules // Rev. Mod. Phys.- 1964, — Vol. 36, — P. 844−855.
- Altick P. L., Glassgold A. E. Correlation effects in atomic structure using the random-phase approximation // Phys. Rev- 1964- Vol. 133 P. A632-A646.
- ThoulessD.J. Vibrational states of nuclei in the random- phase approximation//Nucl. Phys.- 1961, — Vol. 22.-P. 78−95.
- Rowe D. J. Equation-of-motion method and the extended shell model // Rev. Mod. Phys.- 1968.-Vol. 40.-P. 153−166.
- Oddershede J. Polarization propagator calculations // Adv. Quantum Chem -1978.-Vol. 11.-P. 275−352.
- Oddershede J., J0rgensen P. An order analysis of the particle-hole propagator //J. Chem. Phys.- 1977.-Vol. 66.-P. 1541−1556.
- Oddershede J., GruenerN. E., Diercksen G. H. F. Comparison between equation of motion and polarization propagator calculations // Chem. Phys-1985.-Vol. 97.-P. 303−310.
- Oddershede J., Jergensen P., Yeager D. Polarization propagator methods in atomic and molecular calculations // Comp. Phys. Rep 1984 — Vol. 2 — P. 33−92.
- Oddershede J. Propagator methods // Adv. Chem. Phys.- 1987 Vol. 68- P. 201−236.
- Oddershede J. Response and propagator methods // Methods in computational molecular physics / Ed. Wilson S., Diercksen G. H. F New York: Plenum Press, 1992.-P. 303−324.
- Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene / K. L. Bak, H. Koch, J. Oddershede, 0. Christiansen, S. P. A. Sauer // J. Chem. Phys.- 2000.- Vol. 112.-P. 4173−4185.
- Shibuya T., McKoy V. Higher random-phase aroximation as an aproximation to the equations of motion // Phys. Rev. A 1970 — Vol. 2 — P. 2208−2218.
- Rose J., Shibuya T.-I., McKoy V. Application of equation-of- motion method to the excited states of N2, CO, and C2H2 // J. Chem. Phys.- 1973.-Vol. 58.-P. 74−83.
- Schneider B., Taylor H. S., YarisR. Many-body theory of the elastic scattering of electrons from atoms and molecules // Phys. Rev. A 1970-Vol. l.-P. 855−867.
- Zwicker J. O., Yaris R. Augmented random phase approximation // J. Chem. Phys.- 1975.-Vol. 62,-P. 1276−1284.
- SchuckP., EthoferS. Self-consistent (nuclear) phonons // Nucl. Phys. A-1973.-Vol. 212.-P. 269−286.
- PaldusJ., CisekJ. Green’s function approach to the direct perturbation calculation of the excitation energies of closed shell fermion systems // J. Chem. Phys.- 1974.-Vol. 60.-P. 149−163.
- LasagaA. C., KarplusM. Excitation operators and the extended random-phase approximation // Phys. Rev. A 1977.- Vol. 16.- P. 807−821.
- Trofimov А. В., Schirmer J. An efficient polarization propagator approach to valence electron excitation spectra// J. Phys. B: At. Mol. Opt. Phys 1995-Vol.28.-P. 2299−2324.
- Трофимов А. Б., Витковская H. M., ШирмерИ. Расчеты спектров электронных возбуждений в приближении ADC (2) для поляризационного пропагатора. Атомы и малые молекулы // Журн. физ. химии.- 1997.-Т. 71, № 12.-С. 2197−2201.
- Trofimov А. В., Schirmer J. Polarization propagator study of electronic spectra of the key heterocyclic molecules. I. Pyrrole // Chem. Phys 1997.— Vol. 214.-P. 153−170.
- Trofimov А. В., Schirmer J. Polarization propagator study of electronic specl. ra of the key heterocyclic molecules. II. Furan // Chem. Phys 1997-Vol. 224.-P. 175−190.
- Cederbaiim L. S., Domcke W., Schirmer J. Many-body theory of core holes // Phys. Rev. A.- 1980 Vol. 22.- P. 206−222.
- Электронные спектры остовных уровней в приближении ADC (2) для поляризационного пропагатора: молекулы моноксида углерода и азота /
- А. Б. Трофимов, Т. Э. Московская, Е. В. Громов, Н. М. Витковская, И. Ширмер // Журн. структур, химии 2000 — Т. 41, № 3.- С. 590−604.
- Theoretical study of K-shell excitations in formaldehyde / A. B. Trofimov, Т. E. Moskovskaya, E. V. Gromov, H. Koppel, J. Schirmer, //Phys. Rev. A2001.-Vol. 64.-P. 2 250 401−2 250 415.
- Trofimov А. В., StelterG., Schirmer J. A consistent third-order propagator method for electronic excitation // J. Chem. Phys.- 1999- Vol. Ill P. 9982−9999.
- Trofimov А. В., StelterG., Schirmer J. Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results // J. Chem. Phys2002, — Vol. 117.- P. 6402−6410.
- Pople J. A., Mclver J. W., OstlundN. S. Self-consistent perturbation theory. I. Finite perturbation methods // J. Chem. Phys 1968- Vol. 49.- P. 29 602 970.
- Потапов А. А. Деформационная поляризация: Поиск оптимальных моделей Новосибирск: Наука, 2004- 511 с.
- KrivdinL. В., KalabinG. A. Structural applications of the one-bond spinspin coupling constants // Progress in nuclear magnetic resonance spectroscopy / Ed. Emsley J. W., Feeney J., SutcliffeL. H- London: Pergamon Press, 1989 166 p.
- Jamieson M. J. Time-dependent Hartree-Fock theory for atoms // Int. J. Quantum Chem.-1971.-Vol. 4.-P. 103−115.
- Martin P. H. S., Henneker W. H., McKoy V. Dipole properties of atoms and molecules in the random phase approximation // J. Chem. Phys 1975 — Vol. 62.-P. 69−79.
- Dalskov E. K., Sauer S. P. A. Correlated, static and dynamic polarizabilities of small molecules. Comparison of four «Black Box» methods // J. Phys. Chem. A.- 1998.-Vol. 102.-P. 5269−5274.
- ScuceriaG. Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds // Chem. Phys. Lett 1986,-Vol. 127.-P. 236−241.
- Enevoldsen T., Oddershede J., Sauer S. P. A. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA (CCSD) // Theor. Chim. Acta 1998. Vol.100.-P. 275−284.
- Meyer H.-D., Pal. S. A band-Lanczos method for computing matrix elements of a resolvent // J. Chem. Phys.- 1998.- Vol. 91.- P. 6195−6204.
- ПарлеттБ. Симметричная проблема собственных значений- Пер. с англ.-М.: Мир, 1983.-384 с.
- Ramsey N. F. Electron coupled interactions between nuclear spins in molecules // Phys. Rev.- 1953.- Vol. 91 P. 303−307.
- PopleJ. A., Beveridge D. L., DoboshP. A. Approximate self-consistent molecular-orbital theory. V. Intermediate neglect of differential overlap // J. Chem. Phys.- 1967.- Vol. 47.- P. 2026−2033.
- PaldusJ., WongH. C. Computer generation of Feynman diagrams for perturbation theory. I. General algorithm // Comput. Phys. Commun. 1973. Vol. 6,-P. 1−7.
- Wong H. C., Paldus J. Computer generation of Feynman diagrams for perturbation theory. II. Program description // Comput. Phys. Commun.-1973.-Vol. 6.-P. 9−16.
- Schirmer J., Trofimov A. B. Intermediate state representation approach to physical properties of electronically excited molecules // J. Chem. Phys.-2004.-Vol. 120.-P. 11 449−11 464.
- KukulinV.I., KrasnopolskyV.M., НогйсекJ. Theory of Resonances: Principles and Applications Dordrecht: Kluwer, 1989 — 360 p.
- TemkinA. (ed.) Autoionization. Recent developments and applications-New York: Plenum Press, 1985.- 257 p.
- Moiseyev N. Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling // Phys. Rep 1998 — Vol. 302 — P. 211−293.
- Santra R., Cederbaum L. S. Non-Hermitian electronic theory and applications to clusters // Phys. Rep.- 2002.- Vol. 368.- P. 1−117.
- Riss U. V., Meyer H.-D. Calculation of resonance energies and widths using the complex absorbing potential method // J. Phys. B: At. Mol. Opt. Phys-1993.-Vol. 26.-P. 4503−4536.
- Wilson S., Grant I. P., Gyorfiy B. L. (eds) The effects of relativity in atoms, molecules, and the solid state-New York: Plenum Press, 1991 360 p.
- РууккбР. Relativistic theory of atoms and molecules // Lecture notes in chemistry, Vol. 76,-New York: Springer, 2001 354 p.
- Hess B. A. (ed.) Relativistic effects in heavy-element chemistry and physics Chichester: Wiley, 2002 — 307 p.
- Relativistic quantum chemistry: the MOLFDIR program package / L. Visscher, 0. Visser, P. J. C. Aerts, H. Merenga, W. C. Nieuwpoort // Comput. Phys. Commun- 1994 Vol. 81.-P. 120−144.
- The parallelization of four-component calculations. I. Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFDIR / M. Pernpointner, W. A. de Jong, L. Visscher, R. Broer // J. Comput. Chem-2000.-Vol. 21.-P. 1176−1186.
- ADCMOL / CONDIG Dyson-expansion ADC (3) progaramm / G. Angonoa, O. Walter, J. Schirmer, M. K. Scheller, A. B. Trofimov, Heidelberg University, Germany, 2000.
- Dunning T. H. Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen // J. Chem. Phys.- 1989.-Vol. 90.-P. 1007−1023.
- WoonD. E., Dunning T. H. Jr. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon // J. Chem. Phys.-1993.-Vol. 98.-P. 1358−1371.
- A photoabsorption, photodissociation and photoelectron spectroscopy study of C2H4 and C2D4 / D. M. P. Holland, D.A.Shaw, M.A.Hayes, L.
- G. Shpinkova, E. E. Rennie, L. Karlsson, P. Baltzer, B. Wannberg // Chem. Phys.- 1997.- Vol. 219.- P. 91−116.
- Photoelectron spectroscopy of transient species. The CS molecule / N. Jonathan, A. Morris, M. Okuda, K. J. Ross, D. J. Smith // Faraday Discuss. Chem. Soc 1972.-Vol. 54.-P. 48−55.
- MooreC.E. Atomic energy levels- Circular of the national bureau of standards 467.- U.S. GPA: Washington, D.C., 1952 232 p.
- Handbook of Hel photoelectron spectra of fundamental organic molecules / K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, S. Iwata- New York: Halsted, 1981.-268 p.
- Bauschlicher C. W. Jr., Taylor P. R. Full CI benchmark calculations for several states of the same symmetry // J. Chem. Phys 1987 — Vol. 86 — P. 2844−2848.
- Musial M., Kucharski S. A., Bartlett R. J. Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT // J. Chem. Phys.- 2003.- Vol. 118.- P. 1128−1136.
- Vibrationally resolved Ols photoelectron spectrum of water / SankariR., Ehara M., Nakatsuji H., Senba Y., Hosokawa K., Yoshida H., De Fanis A., Tamenori Y., Aksela S., Ueda K. // Chem. Phys. Lett.- 2003, Vol. 380.- P. 647−653.
- Ehara M., Nakatsuji H. Ionization spectrum of C02 studied by the SAC-CI general-R method // Spectrochim. Acta A: Molecular and Biomolecular Spectroscopy 1999.-Vol. 55-P.487−493.
- Ehara M., Nakatsuji H. Outer- and inner-valence ionization spectra of N2 and CO: SAC-CI (general-R) compared with full-CI spectra// Chem. Phys. Lett-1998.-Vol. 282.-P. 347−354.
- Герцберг Г. Электронные спектры и строение многоатомных молекул.-Пер. с англ.- М.: Мир, 1969 772 с.
- Kaufmann К., Baumeister W., Jungen М. Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions // J. Phys. В.- 1989.-Vol. 22.-P. 2223−2240.
- Dunning Jr. Т. H., Hay P. J. Gaussian basis sets for molecular calculations // Modern theoretical chemistry, Vol. 3 / Ed. Schaefer H. F. Ill New York: Plenum Press, 1977-P. 1−27.
- Correlation effects in the ionization of molecules: Breakdown of the molecular orbital picture / L. S. Cederbaum, W. Domcke, J. Schirmer, W. vonNiessen//Adv. Chem. Phys.- 1986-Vol. 65.-P. 115−159.
- MertinsF., Meyer H.-D., Schirmer J. Ground-state correlation effects in molecular photoionization at the extended frozen-core Hartree-Fock level // J. Phys. B: At. Mol. Opt. Phys.- 1997.-Vol. 30.-P. 1691−1720.
- Deleuze M., Pickup B. T., Delhalle J. Plane wave and orthogonalized plane wave many-body Green’s function calculations of photoionization intensities // Mol. Phys.- 1994.- Vol. 83.- P. 655−686.
- Schirmer J., Braunstein M., McKoy V. Molecular K-shell photoionization cross section in the relaxed-core Hartree-Fock approximation // Phys. Rev. A.- 1990.-Vol. 41.-P. 283−300.
- Valence electron momentum spectroscopy of «-butane / W. N. Pang, J.F. Gao, C.J.Ruan, R.C. Shang, A. B. Trofimov, M.S. Deleuze, // J. Chem. Phys.-2000.-Vol. 112.-P. 8043−8052.
- McCarthy I. E., Weigold E. Electron momentum spectroscopy of atoms and molecules // Rep. Prog. Phys 1991- Vol. 54 — P. 789−880.
- McCarthy I. E., Weigold E. Wavefunction mapping in collision experiments //Rep. Prog. Phys.- 1988.-Vol. 51.-P. 299−392.
- Efficient diffuse function-augmented basis sets for anion calculations. III. The 3−21+G basis set for first-row elements, Li-F / T. Clarck, J. Chandrasekhar, G. W. Spitznagel, P. v. R. Schleyer // J. Comput. Chem-1983.-Vol. 4.-P. 294−301.
- Hariharan P. C., PopleJ. A. The influence of polarization functions on molecular orbital hydrogenation energies // Theoret. Chimica Acta 1973.-Vol. 28.-P. 213−222.
- Meerts W. L., de Leeuw F. H., Dymanus A. Electric and magnetic properties of carbon monoxide by molecular-beam electric-resonance spectroscopy // Chem. Phys.- 1977.- Vol. 22.- P. 319−324.
- Mockler R. C., Bird G. R. Microwave spectrum of carbon monsulfide // Phys. Rev.- 1955.-Vol. 98.-P. 1837−1839.
- Fabricant B., KriegerD., MuenterJ. S. Molecular beam electric resonance study of formaldehyde, thioformaldehyde, and ketene // J. Chem. Phys-1977.-Vol. 67.-P. 1576−1586.
- Dyke T. R., Muenter J. S. Electric dipole moments of low J states of H20 and D20 // J. Chem. Phys.- 1973.- Vol. 59.- P. 3125−3127.
- Wickliffe M., Rollefson R. The infrared dispersion of hydrogen fluoride // J. Chem. Phys.-1979.-Vol. 70.-P. 1371−1374.
- Bearden J. A., Burr A. F. Reevaluation of X-Ray atomic energy levels // Rev. Mod. Phys.- 1967.- Vol. 39.-P. 125−142.
- Fuggle J. C., Martensson N. Core-level binding energies in metals // J. Electr. Spectr.- 1980, — Vol. 21.- P. 275−281.
- CardonaM., LeyL. (eds.) Photoemission in solids. 1. General principles-Berlin: Springer, 1978.-290 p.-362 222. Pekeris C. L. Ground state of two-electron atoms // Phys. Rev 1958 — Vol. 112.-P. 1649−1658.
- Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models / H. Koch, O. Christiansen, P. Jorgensen, J. Olsen//Chem. Phys. Lett 1995-Vol. 244.-P. 75−82.
- Excitation energies of H20, N2 and C2 in in full configuration interaction and coupled cluster theory / 0. Christiansen, H. Koch, P. Jorgensen, J. Olsen // Chem. Phys. Lett.- 1996.-Vol. 256.-P. 185−1994.
- Triplet excitation energies in full configuration interaction and coupled-cluster theory /E. Larsen, K. Hald, J. Olsen, P. Jorgensen // J. Chem. Phys-2001.-Vol. 115.-P. 3015−3020.
- CC3 triplet excitation energies using an explicit spin coupled excitation space / K. Hald, C. Hattig, J. Olsen, P. Jorgensen // J. Chem. Phys.- 2001.- Vol. 115.-P. 3545−3552.
- Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surface of N2 / E. Larsen, J. Olsen, P. Jorgensen, O. Christiansen // J. Chem. Phys.- 2000.- Vol. 113.- P. 6677−6686.
- An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule / K. Hald, P. Jorgensen, J. Olsen, M. Jaszunski // J. Chem. Phys.- 2001- Vol. 115 P. 671−679.
- Christiansen O., Koch H., Jorgensen P. The second-order approximate coupled cluster singles and doubles model CC2 // Chem. Phys. Lett 1995-Vol. 243,-P. 409−418.
- Chan W. F., Cooper G., Brion C. E. Absolute optical oscillator strengths for discrete and continuum photoabsorption of carbon monoxide (7−200 eV) and transition moments for the X’l+ —* A1! system // Chem. Phys 1993 — Vol. 170.-P. 123−138.
- Kendall R. A., Dunning T. H. Jr., Harrison R.J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions // J. Chem. Phys.- 1992.- Vol. 96.- P. 6796−6806.
- Muenter J. S. Electronic States of H20+ Produced by Electron Bombardment of H20 // J. Chem. Phys.- 1972.- Vol. 56.- P. 5490−5492.
- Werner H. J., Meyer W. PNO-CI and PNO-CEPA studies of electron correlation effects V. Static dipole polarizabilities of small molecules // Mol. Phys.- 1976.-Vol. 31.-P. 855−872.
- Bridge N. J., Buckingham A. D. The polarization of laser light scattered by gases // Proc. R. Soc. A.- 1966.- Vol. 295.- P. 334−349.
- Kumar A., Meath W. J. Integrated dipole oscillator strengths and dipole properties for Ne, Ar, Kr, Xe, HF, HC1, and HBr // Can. J. Chem 1985.-Vol. 63.-P. 1616−1630.
- Dougherty J., SpackmanM. A. Accurate prediction of static dipole polarizabilities with moderately sized basis sets. Molecules containing p-block atoms from boron to iodine // Mol. Phys 1994.- Vol. 82 — P. 193 209.
- Thomas G. F., Meath W. J. Dipole spectrum, sums and properties of ground-state methane and their relation to the molar refractivity and dispersion energy constant // Mol. Phys.- 1977 Vol. 34 — P. 113−125.
- TammerR., HiittnerW. Kerr effect and polarizability tensor of gaseous ethene//Mol. Phys.- 1994.-Vol. 83.-P. 579−590.
- DALTON, a molecular electronic structure program, Release 2.0 (2005) // http://www.kjemi.uio.no/software/dalton/dalton.html
- Chen C. T., Ma Y., SetteF. K-shell photoabsorption of the N2 molecule // Phys. Rev. A.- 1989.- Vol. 40.- P. 6737−6740.
- Carbon and oxygen K-edge photoionization of the CO molecule / M. Domke, C. Xue, A. Puschmann, T. Mandel, E. Hudson, D. A. Shirley, G. Kaindl // Chem. Phys. Lett.- 1990.- Vol. 173.- P. 122−128.
- Carbon and oxygen K-edge photoionization of the CO molecule / M. Domke, C. Xue, A. Puschmann, T. Mandel, E. Hudson, D. A. Shirley, G. Kaindl // Chem. Phys. Lett.- 1990.- Vol. 174.-P. 668.
- High-resolution K-shell photoabsorption measurements of simple molecules / Y. Ma, C. T. Chen, G. Meigs, K. Randall, F. Sette // Phys. Rev. A 1991.-Vol. 44.-P. 1848−1858.
- Huzinaga S. Gaussian-type functions for polyatomic systems. I // J. Chem. Phys.- 1965.-Vol. 42.-P. 1293−1302.
- Wilson E. B. Jr., Decius J. C., Cross P. C. Molecular vibrations. The theory of infrared and Raman vibrational spectra New York: Dover, 1955 — 388 p.
- UngierL., Thomas T. D. Non-dipole excitation of core holes by electron impact. Multiplet splitting in CO and N2 // Chem. Phys. Lett- 1983 Vol. 96 — P.247−250.
- Kay R. B., Van der Leeuw Ph. E., Van der Wiel M. J. Absolute oscillator strengths for the shape resonances near the K edges of N2 and CO // J. Phys. B: At. Mol. Opt. Phys.- 1977.-Vol. 10.-P. 2513−2519.
- Core relaxation effects in molecular photoionization / J. Schirmer, M. Braunstein, M.-T. Lee, V. McKoy // VUV and soft X-ray photoionization / Ed. Becker U., Shirly D. A New York: Plenum, 1996 — P. 105−133.
- Binkley J. S., Pople J. A., Hehre W. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements // J. Am. Chem. Soc.- 1980.-Vol. 102.-P. 939−947.
- CoyleJ.D. Introduction to organic photochemistry- New York: Wiley, 1986.-184 p.
- Liptay W. Polarizabilities of molecules in excited electronic states // Excited states, Vol. 1. / ed. Lim E. C.-New York: Academic, 1974.- P. 129−229.
- Kama S. P., Prasad P. N., Dupuis M. Nonlinear optical properties of p-nitroaniline: An ab initio time-dependent coupled perturbed Hartree-Fock study // J. Chem. Phys.- 1991.- Vol. 94.- P. 1171 -1181.
- Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline studied by reaction field linear response theory / K. V. Mikkelsen, Y. Luo, H. Agren, P. Jorgensen, // J. Chem. Phys.- 1994, — Vol. 100.- P. 8240−8250.
- Deviations from Kleinman symmetry of the second-order polarizability tensor in molecules with low-lying perpendicular electronic bands / R. Wortmann, P. Kramer, C. Glania, S. Lebus, N. Detzer // Chem. Phys-1993.-Vol. 173.-P. 99−108.
- Dipolar triplet states of p-nitroaniline and N-alkyl derivatives with one-, two-, and three-fold symmetry / W. Schuddeboom, J. M. Warman, H. A. Biemans, E. W. Meijer // J. Phys. Chem.- 1996.- Vol. 100.- P. 1 236 912 379.
- Density-functional theory of linear and nonlinear time-dependent molecular properties / P. Salek, O. Vatras, T. Helgaker, H. Agren // J. Chem. Phys-2002.- Vo. 117.- P. 9630−9645.
- BeckeA. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys.- 1993.- Vol. 98.- P. 5648−5652.
- LeeC., YangW., ParrR. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Phys. Rev. B-1988.-Vol. 37.-P. 785−789.
- Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
- B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
- Serrano-Andres L., FUlscher M. P., KarlstromG. Solvent effects on electronic spectra studied by multiconfigurational perturbation theory // Int. J. Quantum Chem.- 1997.- Vol. 65.- P. 167−181.
- SiskaP. E. Molecular-beam studies of Penning ionization // Rev. Mod. Phys.- 1993.-Vol. 65.-P. 337−412.
- Intramolecular penning ionization in benzonitrile-rare gas clusters / W. Kamke, B. Kamke, H. U. Kiefl, I. V. Hertel // Chem. Phys. Lett.- 1985.-Vol 122.-P. 356−360.
- Intramolecular penning ionization in organic molecule-rare gas clusters / W. Kamke, B. Kamke, H. U. Kiefl, Z. Wang, I. V. Hertel // Chem. Phys. Lett.- 1986, — Vol. 128.-P. 399−403.
- Origin of the line shapes from intramolecular Penning ionization in benzene/argon clusters / B. Kamke, W. Kamke, Z. Wang, E. Ruhl, B. Brutschy // J. Chem. Phys.- 1987.- Vol. 86.- P. 2525−2529.
- Makarewicz J. Well-balanced basis sets for second-order Moller-Plesset treatment of argon-aromatic molecule complexes // J. Chem. Phys 2004-Vol. 121.-P. 8755−8768.
- Dobrodey N. V., Streltsov A. I., Cederbaum L. S. Core-ionized states and spectra of Be and Mg dimers // Phys. Rev. A 2002 — Vol. 65.- P. 2 250 101−22 501−10.
- Kryzhevoi N. V., Cederbaum L. S. Competitive charge- and energy-transfer processes following core ionization in the Na-CO cluster // J. Chem. Phys-2005.-Vol. 123.-P. 154 308−01−154 308−09.
- Kryzhevoi N. V., Dobrodey N. V., Cederbaum L. S. Charge transfer in the Cl-CO cluster induced by core ionization // J Chem Phys 2005.- Vol. 122.-P. 104 304−01−104 304−10.
- Probing the structure of metal cluster-adsorbate systems with high-resolution infrared spectroscopy / K. Nauta, D. T. Moore, P. L. Stiles, R. E. Miller // Science.- 2001.- Vol. 292.- P. 481−484.
- Stiles P., Moore D., Miller R. E. Infrared spectroscopy of the isomers of magnesium-HCN formed in helium nanodroplets: Comparisons with ab initio calculations //J. Chem. Phys.-2003.- Vol. 118.- P. 7873−7881.
- Stiles P., Moore D., Miller R. E. Structures of HCN-Mg» (n = 2−6) complexes from rotationally resolved vibrational spectroscopy and ab initio theoiy // J. Chem. Phys.-2004.-Vol. 121.-P. 3130−3142.
- HerzbergG. Molecular spectra and molecular structure. III. Electronic spectra and electronic structure of polyatomic molecules New York: Van Nostrand, 1966.- 745 p.
- Electron-impact excitation of the low-lying electronic states of HCN / A. Chutjian, H. Tanaka, B. G. Wicke, S. K. Srivastava // J. Chem. Phys-1977.-Vol. 67.-P. 4835−4839.
- Incoccia L., Bianconi A. (eds.) Exafs and near edge structure: Proceedings of the International conference, Frascati, Italy, September 13−17, 1982 New York: Springer, 1983, — 420 p.
- Koningsberger D. C., PrinsR. (eds.) X-Ray absorption: Principles, applications, techniques of EXAFS, SEXAFS and XANES.- New York: Wiley, 1988.-688 p.
- Hitchcock A. P. Inner shell excitation spectroscopy of molecules using inelastic electron scattering // J. Electron. Spectrosc. Relat. Phenomen-2000.-Vol. 112.-P. 9−29.
- G. G. Leppardn, J. Majzlamk, B. S. Muni, S. C. B. Mynenik, A. Nilssonb,
- H. Ogasawarab, D. F. Ogletreeg, K. Pecherm, M. Salmerong, D. K. Shuha, B. Tonnerm, T. Tyliszczaka, T. Warwickl, T. H. Yoon // J. Electron. Spectrosc. Relat. Phenomen.- 2006 Vol. 150 — P. 86−104.
- Cubiotti G., Mondio G., Wandelt K. (Eds.) Auger spectroscopy and electronic structure: Proceedings of the First International Workshop, Goardini Naxos-Taormina, Messina, Italy, September 10−1- New York: Springer, 1989−277 p.
- ThompsonM. Auger electron spectroscopy- New York: Wiley, 1 985 402 p.
- CarlsonT. Photoelectron and Auger spectroscopy- New York: Plenum Press, 1975.-417 p.
- Variation of cross-section enhancement in decay spectra of CO under resonant Raman conditions / M. N. Piancastelli, M. Neeb, A. Kivimaki, B. Kempgens, H. M. Koppe, K. Maier, A. M. Bradshaw // Phys. Rev. Lett -1996.-Vol. 77.-P. 4302−4305.
- Core hole double-excitation and atomiclike Auger decay in N2 / M. Neeb, A. Kivimaki, B. Kempgens, H. M. Koppe, J. Feldhaus, A. M. Bradshaw // Phys. Rev. Lett.- 1996.- Vol. 76.- P. 2250−2253.
- Autoionization of doubly excited states in the CIs photoexcitation of CO / H. M. Koppe, B. Kempgens, A. L. D. Kilcoyne, J. Feldhaus, A. M. Bradshaw // Chem. Phys. Lett.- 1996.- Vol. 260.- P. 223−228.
- Hitchcock A. P., BrionC. E. Inner-shell excitation of formaldehyde, acetaldehyde and acetone studied by electron impact // J. Electron Spectrosc. Relat. Penom.- 1980.- Vol. 19.- P. 231−250.
- High-resolution K-shell photoabsorption in formaldehyde / G. Remmers, M. Domke, A. Puschmann, T. Mandel, C. Xue, G. Kaindl, E. Hudson, D. A. Shirley // Phys. Rev. A.- 1992.- Vol. 46, — P. 3935−3958.
- X-ray absorption spectra of some small polyatomic molecules / K. C. Prince, R. Richter, M. De Simone, M. Coreno // Surface Rev. and Lett 2002.- Vol. 9.-P. 159−164.
- Nooijen M., Bartlett R. J. Description of core-excitation spectra by the open-shell electron-attachment equation-of-motion coupled cluster method // J. Chem. Phys.- 1995.- Vol. 102.- P. 6735−6756.
- Ab initio and density functional calculations of core excitation spectra of CO, H2CO and F2CO / G. Fronzoni, M. Stener, A. Lisini, P. Decleva // Chem. Phys.- 1996.-Vol. 210.-P. 447−459.
- Clouthier D. J., Ramsay D. A. The spectroscopy of formaldehyde and thioformaldehyde // Ann. Rev. Phys. Chem.- 1983, — Vol. 34, — P. 31−58.
- Bunker P. R. Quasilinear and quasiplanar molecules // Ann. Rev. Phys. Chem.- 1983.-Vol. 34.-P. 59−75.
- MouleD. C., Walsh A. D. Ultraviolet spectra and excited stales of formaldehyde // Chem. Rev.- 1975.- Vol. 75.- P. 67−84.
- Millier T., Lischka H. Simultaneous calculation of Rydberg and valence excited states of formaldehyde // Theor. Chim. Acta 2001- Vol. 106- P. 369−378.
- The unimolecular dissociation of H2CO on the lowest tripet potential-energy surface / Y. Yamaguchi, S. S. Weselowski, T. J. Van Huis, H. F. Schaefer III //J. Chem. Phys.- 1998.-Vol. 108.-P. 5281−5288.
- Grein F., Hachey M. R. The n, n* state in formaldehyde and thioformaldehyde // Int. J. Quantum. Chem: Quantum Chem. Sympos-1996.-Vol. 30.-P. 1661−1671.
- Hachey M. R., Grein F. The important role of (n, n*) in the UV absorption spectrum of formaldehyde, as shown by ab initio MR CI studies // Chem. Phys. Lett.- 1996.-Vol. 256,-P. 179−184.
- Merchan M., Roos B. O. A theoretical determination of the clcctronic spectrum of formaldehyde // Theor. Chim. Acta 1995.- Vol. 92, — P. 227 239.
- Hachey M. R. J., Bruna P. J., Grein F. Spectroscopy of formaldehyde. 1. Ab initio studies on singlet valence and Rydberg states of planar H2CO, with emphasis on W*) and a, n*) II J. Phys. Chem.- 1995.- Vol. 99 P. 80 508 057.
- Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde / O. Vahtras,
- H. Agren, P. Jargensen, H. J. A. Jensen, T. Helgaker, J. Olsen // J. Chem. Phys.- 1992.-Vol. 97.-P. 9178−9187.
- BellS., GrightonJ. S. Ab initio study of the X, a, A and B States of formaldehyde // J. Chem. Soc., Faraday Trans 1985 — Vol. 81- P. 18 131 830.
- Double-well potential surface and associated vibrational frequencies in the a3A2 nrc* state of formaldehyde / E. Lavenir, Y. Bouteiller, C. Mijoule, J. M. Leclercq // Chem. Phys. Lett.- 1985.- Vol. 117.- P. 427−432.
- Jensen P., Bunker P. R. The geometry and the inversion potential function of1 1formaldehyde in the A A2 and a A2 electronic states // J. Molec. Spectrosc-1982.-Vol. 94.-P. 114−125.
- Formaldehyde: electronic structure calculations for the So and Tj states / G.F.Adams, G.D.Bent, R.J.Bartlett, G.D.Purvis // J. Chem. Phys.-1981.-Vol. 75.-P. 834−842.
- Nakatsuji H., Ohta K., Hirao K. Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states of formaldehyde by SAC and SAC-CI theories // J. Chem. Phys- 1981.-Vol. 75.-P. 2952−2958.
- Symmetry-resolved K-shell photoabsorption spectra of free N2 molecules / E. Shigemasa, K. Ueda, Y. Sato, T. Sasaki, A. Yagishita // Phys. Rev. A-1992.-Vol. 45.- P. 2915−2921.
- Multistate vibronic coupling effects in the K-shell excitation spectrum of ethylene: Symmetry breaking and core-hole localization / H. Koppel, F.X. Gadea, G. Klatt, J. Schirmer, L. S. Cederbaum // J. Chem. Phys.-1997.-Vol. 106.-P. 4415−4429.
- UedaK. High-resolution inner-shell spectroscopies of free atoms and molecules using soft-X-ray beamlines at the third-generation synchrotron radiation sources // J. Phys. B: At. Mol. Opt. Phys.- 2003.- Vol. 36 P. Rl-R46.
- Theoretical evidence for a bound doubly-excited ^(Cls^-Mt*2) state in H2CO below the Cls ionization threshold / A. B. Trofimov, E. V. Gromov, T. E. Moskovskaya, J. Schirmer // J. Chem. Phys 2000 — Vol. 113 — P. 6716−6723.
- Doubly excited l3Eg" state of Na2: Observation and calculation / Y. Liu, J. Li, M. Xue, D. Chen, L. Li, G.-H. Jeung // J. Chem. Phys.- 1995.- Vol. 103.-P. 7213−7217.
- Kryzhevoi N. V., Dobrodey N. V., Cederbaum L. S. Equivalent core model: Extended theory and applications // J. Chem. Phys 2003- Vol. 118 — P. 2081−2091.
- Kryzhevoi N. V., Dobrodey N. V., Cederbaum L. S. Core-hole Hamiltonians and corrected equivalent core model for systems with equivalent atoms // J. Chem. Phys.-2003.-Vol. 119.-P. 12 138−12 152.
- Shirley D. A. Effect of atomic and extra-atomic relaxation on atomic binding-energies // Chem. Phys. Lett.- 1972.-Vol. 16.-P. 220−225.
- Jolly W. L., Hendrickson D. N. Thermodynamic interpretation of chemical shifts in core-electron binding energies // J. Am. Chem. Soc 1970 — Vol. 92.-P. 1863−1871.
- Hollander J. M., Jolly W. L. X-ray photoelectron spectroscopy // Acc. Chem. Res.- 1970, — Vol. 3.- P. 193−200.
- Jolly W. L., Adams C. G. B. Correlation of core replacement energies with non-bonding s electron-density // Chem. Phys. Lett- 1977- Vol. 46- P. 220−224.
- Adams D. B. The equivalent cores approximation an abinitio study of nuclear-relaxation energies and charge-distributions // J. Elec. Spectr. Relat. Phenom.- 1993.-Vol. 61.-P. 241−249.
- Equivalent-core calculation of core-level relaxation energies in photoelectron spectroscopy: a molecular-orbital approach / Y. Chen, G. Zhuang, P. N. Ross, M. A. Van Hove, C. S. Fadley // J. Chem. Phys.- 1998.- Vol. 109.- P. 65 276 532.
- Gillespie R. J. Molecular geometry London: Van Nostrand, 1972 — 228 p.-376 355. Tsunekawa S. Microwave spectrum of hydroxylamine // J. Phys. Soc. Jap-1972.-Vol. 33.-P. 167−174.
- Lichten W. Resonant charge exchange in atomic collisions // Phys. Rev-1963 .-Vol. 131.-P. 229−238.
- Lichten W. Resonant charge exchange in atomic collisions. II. Further applications and extension to the quasi-resonant case // Phys. Rev 1965-Vol. 139-P. A27-A34.
- Lichten W. Molecular wave functions and inelastic atomic collisions // Phys. Rev.- 1967.-Vol. 164.-P. 131−142.
- Smith F. T. Diabatic and adiabatic representations for atomic collision problems // Phys. Rev.- 1969.- Vol. 179.- P. 111−123.
- O’Malley T. F. Diabatic states of molecules quasistationary electronic states.// Adv. At. Mol. Phys.- 1971.- Vol. 7.- P. 223−249.
- Pacher T., Cederbaum L. S., Koppel H. Adiabatic and quasidiabatic states in a gauge theoretical framework // Adv. Chem. Phys 1993- Vol. 84- P. 293−391.
- Katritzky A. R., Pozharskii A. F. Handbook of Heterocyclic Chemistry.-Amsterdam: Academic Press, 2000 760 p.
- Gossauer A. Die Chemie der Pyrrole Berlin: Springer, 1974 — 433 s.
- Jones R. A., Taylor E. C., Weissberger A. (eds.) The chemistry of heterocyclic compounds, Vol. 48, Pyrroles, Part 1- New York: Wiley, 1992.-742 p.
- Jones R. A., Taylor E. C., Weissberger A. (eds.) The chemistry of heterocyclic compounds, Vol. 48, Pyrroles, Part 2- New York: Wiley, 1992.-628 p
- SaengerW. Principles of nucleic acid structure- New York: Springer, 1984.-556 p.
- Clote P., Backofen R. Computational molecular biology: An introduction.-New York: Wiley, 2000.- 300 p.
- Kim N. S., Zhu Q., LeBreton P. R. Aqueous ionization and electron-donating properties of dinucleotides: Sequence-specific electronic effects on DNA alkylation // J. Am. Chem. Soc.- 1999.- Vol. 12.- P. 11 516 11 530.
- Molecular photoelectron spectroscopy / D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle London: Wiley, 1970 — 365 p.
- Photoelectron-spectroscopical study of the vibrations of furan, thiophene, pyrrole and cyclopentadiene / P. J. Derrick, L. Asbrink, O. Edqvist, E. Lindholm // Spectrochim. Acta.- 1971.- Vol. 27A.- P. 2525−2537.
- Rydberg series in small molecules. X. Photoelectron spectroscopy and electronic structure of furan / P. J. Derrick, L. Asbrink, 0. Edqvist, B.-0. Jonsson, E. Lindholm //Int. J. Mass Spectrom. Ion Phys 1971- Vol. 6-P. 161−175.
- Rydberg series in small molecules. XI. Photoelectron spectroscopy and electronic structure of thiophene / P. J. Derrick, L. Asbrink, 0. Edqvist, B.-0. Jonsson, E. Lindholm // Int. J. Mass Spectrom. Ion Phys 1971- Vol. 6-P. 177−190.
- Sell J. A., Kuppermann A. Angular distributions in the photoelectron spectroscopy of furan, thiophene, and pyrrole // Chem. Phys. Lett- 1979— Vol. 61.-P. 355−362.
- The ESC A spectra of benzene and the iso-electronic series, thiophene pyrrole and furan / U. Gelius, C. J. Allan, G. Johansson, H. Siegbahn, D. A. Allison, K. Siegbahn //Phys. Scr.- 1971.-Vol. 3.-P. 237−251.
- The correlation states of furan and thiophene by high resolution synchrotron photoelectron spectroscopy / A. D. 0. Bawagan, B. J. Olsson, K. H. Tan, J. M. Chen, B. X. Yang // Chem. Phys.- 1992.- Vol. 164.- P. 283−304.
- Holland D. M. P., Karlsson L., Niessen von W. The identification of the outer valence shell 7i-photoelectron bands in furan, pyrrole and thiophene // J. Electron Spectrosc. Relat. Phenom.- 2001- Vol. 113 P. 221−239.
- Munakata T., Kuchitsu K., Harada Y. Comparison of the relative intensities of penning electron spectra and photoelectron spectra. II. Heterocyclic aromatic molecules // J. Electron Spectrosc. Relat. Phenom- 1980 Vol. 20.-P. 235−244.
- KishimotoN., YamakadoH., OhnoK. Penning ionization of thiophene, furan, and pyrrole by collision with He*(2 S) metastable atoms // J. Phys. Chem.- 1996.-Vol. 100.-P. 8204−8211.
- Niessen von W., Cederbaum L. S., Diercksen G. H. F. The electronic structure of molecules by a many-body approach. IV. Ionization potentials and one-electron properties of pyrrole and phosphole // J. Am. Chem. Soc-1976.-Vol. 98.-P. 2066−2073.
- TakeshitaK., YamamotoY. A theoretical study on the ionization of thiophene with analysis of vibrational structure of the photoelectron spectra // Chem. Phys.- 1994.- Vol. 189.- P. 489−498.
- Takeshita K., Yamamoto Y. A theoretical study on the ionization of pyrrole with analysis of vibrational structure of the photoelectron spectra // J. Chem. Phys.-1994.-Vol. 101.-P. 2198−2204.
- Takeshita K., Yamamoto Y. A theoretical study on the ionization of furan with analysis of vibrational structure of the photoelectron spectra // Theor. Chim. Acta.- 1995.- Vol. 92.-P. 199−210.
- Picket L. W. A vibrational analysis of the absorption spectrum of furan in the Schumann region // J. Chem. Phys.- 1940.- Vol. 8 P. 293−297.
- Price W. C. Recent advances in ultra-violet absorption spectroscopy // Rep. Prog. Phys.-1951.-Vol. 14.-P. 1−18.
- Pickett L. W., Iloeflich N. J., LiuT.-C. The vacuum ultraviolet absorption spectra of cyclic compounds. II. Thetrahydrofuran, tetrahydropyran, 1,4-dioxane and furan // J. Am. Chem. Soc.- 1951.- Vol. 73- P. 4865−4869.
- Watanabe K., Nakayama T. Absorption and photoionization coefficients of furan vapor // J. Chem. Phys.- 1958.- Vol. 29.- P. 48−51.
- Flicker W. M., MosherO. A., KuppermannA. Triplet states of furan, thiophene, and pyrrole // Chem. Phys. Lett.- 1976.- Vol. 38 P. 489−492.
- FlickerW.M., MosherO.A., KuppermannA. Electronic impact investigation of electronic excitations in furan, thiophene, and pyrrole // J. Chem. Phys.- 1976.-Vol. 64.-P. 1315−1321.
- The magnetic circular dichroism of five-membered ring heterocycles / B. Nord&i, R. H&kansson, P. B. Pedersen, E. W. Thulstrup // Chem. Phys.-1978.-Vol. 33.- P. 355−366.
- SancheL. Transmission of 0−15 eV monoenergetic electrons through thin-film molecular solids // J. Chem. Phys.- 1979.- Vol. 71.- P. 4860−4882.
- Resonantly enhanced multiphoton ionization of pyrrole, N-methyl pyrrole, and furan / C. D. Cooper, A. D. Williamson, J. C. Miller, R. N. Compton // J. Chem. Phys.- 1980.-Vol. 73.-P. 1527−1537.
- Electronic spectrum of fiiran from 2200 to 1950 A / J. L. Roebber, D. P. Gerrity, R. Hemley, V. Vaida // Chem. Phys. Lett.- 1980.- Vol. 75.- P. 104−106.
- Robin M. B. Higher excited states of polyatomic molecules New York: Acadcmic Press, 1974.- 374 p.
- Nyuldszi L. Near UV spectra of furan and its derivatives // J. Mol. Struct-1992.-Vol. 273.-P. 133−138.
- Ultraviolet photodisotiation of fiiran probed by tunable synchrotron radiation / O. Sorkhabi, F. Qi, A. H. Rizvi, A. G. Suits // J. Chem. Phys.- 1999.- Vol. 111.-P. 100−107.
- Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and" furan / L. Serrano-Andres, M. Merchan, I. Nebot-Gil, B. O. Roos, M. Fulscher // J. Am. Chem. Soc.- 1993.- Vol. 115.- P. 6184−6197.
- Theoretical study of the excitation spectra of five-membered ring compunds: Cyclopendadien, furan, and pyrrole / H. Nakano, T. Tsuneda, T. Hashimoto, K. Hirao // J. Chem. Phys.- 1996.- Vol. 104.- P. 2312−2320.
- The role of degenerate biradicals in the photorearrangement of acylcyclopropenes of fiirans / S. Wilsey, M. J. Bearpark, F. Bernardi, M. Olivucci, M. A. Robb // J. Am. Chem. Soc.- 1996.- Vol. 118.- P. 44 694 479.
- Christiansen O., Jorgensen P. The electronic spectrum of furan // J. Am. Chem. Soc.- 1998.-Vol. 120.-P. 3423−3430.
- Does density functional theory contribute to the understanding of excited state of unsaturated organic compounds? / D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, L. Serrano-Andres // Mol. Phys 1999 — Vol. 97-P. 859−868.
- D’AuriaM. Ab initio study on the photochemical isomerization of furan derivatives // J. Org. Chem.- 2000 Vol. 65.- P. 2494−2498.
- Electronic excitation spectra of furan and pyrrole: Revisited by the symmetric adapted cluster-configuration interaction method / J. Wan, J. Meller, M. Hada, M. Ehara, H. Nakatsuji // J. Chem. Phys.- 2000.- Vol. 113.- P. 7853−7866.
- Burcl R., Amos R. D., Handy N. C. Study of excited states of fiiran and pyrrole by time-dependent density functional theory // Chem. Phys. Lett-2002.-Vol. 355.-P. 8−18.
- Fourme R. Etude par diffraction X des structures cristallines du fiiranne a la pression atmospherique //Acta Cryst 1972 — Vol. B28 P. 2984−2991.
- Milazzo G. Sullo spettro ultravioletto di assorbimento del pirrolo e del N-deuteriopirrolo in fase gassosa // Spectrochim. Acta 1942 — Vol. 2 — P. 258 263.
- The vacuum ultraviolet spectra of cyclic compounds. III. Amines / L. W. Picket, M. E. Corning, G. M. Wieder, D. A. Semenow, J. M. Buckley //J. Am. Chem. Soc.- 1953.-Vol. 75,-P. 1618−1622.
- Mullen P. A., Orloff M. K. Ultraviolet absorption spectrum of pyrrole vapor including the observation of low-energy transitions in the far ultraviolet // J. Chem. Phys.- 1969.- Vol. 51.- P. 2276−2278.
- The electronic spectrum of pyrrole in the vapour and crystal / M. Bavia, F. Bertinelli, C. Taliani, C. Zauli //Mol. Phys.- 1976.- Vol. 31.-P. 479−489.
- The magnetic circular dichroism of five-membered ring heterocycles / B. Norden, R. Hakansson, P.B.Pedersen, E. W. Thulstrup // Chem. Phys-1978.-Vol. 33.-P. 355−366.
- Nyulaszi L. Rydberg bands in the near UV spectra of substituted pyrroles // J. Mol. Struct.- 1991.-Vol. 243.- P. 233−237.
- Ab initio SCF CI calculations of the ground and n-n* excited states of the pyrrole molecule and its positive ion / K. Tanaka, T. Nomura, T. Noro, H. Tatewaki, T. Takada, H. Kashiwagi, F. Sasaki, K. Ohno// J. Chem. Phys-1977.-Vol. 67.-P. 5738−5741.
- Rawlings D. C., Davidson E. R., GoutermanM. Theoretical invstigations of the electronic states of porphyrins. I. Basis set development and predicted spectrum of pyrrole // Int. J. Quantum Chem.- 1984 Vol. 26 — P. 237−250.
- The electronic spectrum of pyrrole / O. Christiansen, J. Gauss, J. F. Stanton, P. Jorgensen // J. Chem. Phys.- 1999.- Vol. 111P. 525−537.
- Sobolewski A. L., Domcke W. Photoejection of electrons from pyrrole into an aqueus environment: ab initio results on pyrrole-water clusters // Chem. Phys. Lett.- 2000.- Vol. 321.- P.479−484.
- Theoretical characterization of the lowest-energy absorption band of pyrrole / B. O. Roos, P.-A. Malmquist, V. Molina, L. Serrano-Andres, M. Merchan // J. Chem. Phys.- 2002.- Vol. 116.- P. 7526−7536.
- Celani P., Werner H.-J. Analytical energy gradients for internally contracted second-order multireference perturbation theory // J. Chem. Phys 2003-Vol. 119.-P. 5044−5057.
- Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the '7r7t*-S0 conical intersections / V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski, W. Domcke // J. Chem. Phys-2005,-Vol. 123.-P. 144 307−01−144 307−15.
- Sice J. Near ultraviolet absorption of the methylthiophenes // J. Chem. Phys-1960.-Vol. 64.-P. 1572−1573.
- Electronic spectrum of thiophen and some deuterated thiophens / G. Di Lonardo, G. Galloni, A. Trombetti, C. Zauli // Schcm. Soc. Faradey Trans. II. 1972.- Vol. 68.- P. 2009−2016.
- Vibronic analysis and symmetry of the lowest energy ultraviolet transition of thiophene / G. Varsanyi, L. Nyulaszi, T. Veszpremi, T. Narisawa // J. Chem. Soc. Perkin Trans. II.- 1982.-P. 761−765.
- Nyulaszi L., Veszpremi T. Rydberg bands in the UV spectrum of thiophene and its derivatives II J. Mol. Struct -1986 Vol. 140- P. 253−259.
- Nyulaszi L., Veszpremi T. n*-Tt bands in the near UV spectra of substituted thiophenes III Mol. Struct.- 1986.-Vol. 140.-P. 353−357.
- Nyulaszi L., Veszpremi T. Near ultraviolet spectrum of thiophene and its derivatives // Chem. Script.- 1986.- Vol. 26, — P. 629−634.
- Matsushita T., Tanaka H., Nishimoto K. A theoretical study of the photoisomerisation of thiophene // Theor. Chim. Acta 1983- Vol. 55 — P. 63−68.
- A theoretical study of the electronic spectrum of thiophene / L. Serrano-Andres, M. Merchan, M. Fulscher, B.O.Roos // Chem. Phys. Lett.- 1993-Vol.211.-P. 125−134.
- Negri F., Zgierski Z. The vibronic structure of the S0-S. and S0-S2 transitions in simple oligomers of thiophene // J. Chem. Phys.- 1994- Vol. 100 P. 2571−2587.
- H. Nakatsuji // J. Chem. Phys.- 2001.- Vol. 114.- P. 842−850.
- Kleinschmidt M., TatchenJ., Marian C. M. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene // J. Comput. Chem.- 2002 Vol. 23.- P. 824−833.
- Pickett L. W., Paddock E., Sackter E. The ultraviolet absorption spectrum of1.3-cyclopentadiene // J. Am. Chem. Soc.- 1941- Vol. 63.- P. 1073−1077.
- Electronic spectroscopy of 1,3-cyclopentadiene, 1,3-cyclohexadiene and 1,3-cycloheptadiene by electron impact / R. P. Frueholz, W. M. Flicker, O. A. Mosher, A. Kuppermann // J. Chem. Phys.- 1979.- Vol. 70.- P. 20 032 013.
- McDiarmidR., Sabljic A., DoeringJ. P. Valence transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene and 1,3-cycloheptadiene // J. Chem. Phys.- 1985.-Vol. 83.-P. 2147−2152.
- Sabljic A., McDiarmid R. Analysis of the absorption spectrum of the NVi transition of cyclopentadiene // J. Chem. Phys.- 1990 Vol. 93 — P. 38 503 855.
- McDiarmid R., Sabljic A. Analysis of the absorption spectrum of the 195-nm region of cyclopentadiene // J. Phys. Chem.- 1991.- Vol. 95.- P. 6455−6462.
- McDiarmidR. An experimental estimate of Rydberg-valence mixing in conjugated diens // Chem. Phys. Lett 1992.- Vol. 188 — P. 423−426.
- SwiderekP., MichaudM., SancheL. Electron-energy-loss spectroscopy of condensed butadiene and cyclopentadiene: Vibrationally resolved excitation of the low-lying triplet states // J. Chem. Phys.- 1993- Vol. 98 P. 83 978 405.
- Applegate B. E., Miller T. A., Barckholtz T. A. The Jahn-Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters // J. Chem. Phys- 2001- Vol. 114,-P. 4855−4868.
- Appegate B. E., Bezant A. J., Miller T. A. The Jahn-Teller and related effects in the cyclopentadienyl radical. II. Vibrational analysis of the A A2"-X Ej" electronic transition // J. Chem. Phys.- 2001.- Vol. 114.- P. 4869−4882.
- Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method / J. Wan, M. Ehara, M. Hada, H. Nakatsuji // J. Chem. Phys.- 2000.- Vo. 113.- P. 5245−5252.
- Zgirski M. Z., Zerbetto F. Theoretical study of the vibronic structure of the 11Ai-11B2 and l1Ai-l3B2 electronic transitions in cyclopentadien // J. Chem. Phys.- 1993.-Vol. 99.-P. 3721−3729.
- Motte-Tollet F., Eustatiu G., Roy D. Resonsnt vibrational ecitation of fiiran by low energy electron impact // J. Chem. Phys 1996 — Vo. 105 — P. 74 487 453.
- Theoretical model of furan and 2-furancarboxaldehyde. The molecular structure and vibrational spectra, including isotopic effects / L. A. Montero, R. Gonzalez-Jonte, L. A. Diaz, J. R. Alvarez-Idaboy // J. Phys. Chem-1994.-Vol. 98.-P. 5607−5613.
- Pankoke B., Yamada K. M. T., Winnewisser G. High resolution IR-spectra of fiiran and thiophene // Z. Naturforsch 1994 — Vol. 49a — P. 1193−1202.
- Lee Y. T., Wallen S. L., Jonas J. Pressure and temperature study of the isotropic raman spectra for the symmetric A vibrational modes of liquid fiiran // J. Phys. Chem.- 1992.- Vol. 96.- P. 4282−4288.
- Ab initio studies on heterocyclic conjugated polymers: structure and vibrational spectra of thiophene, oligothiophenes and polythiophene / M Kofranek, T. Kovaf, H. Lischka, A. Karpfen // J. Mol. Struct. (Theochem).- 1992.-Vol. 259.-P. 181−198.
- Scott S. W. A valence force field for furan and pyrrole and their deterium and methyl derivatives // J. Molec. Spectrosc.- 1971.- Vol. 37 P. 77−91.
- Scott S. W. A valence force field for thiophene and its deterium and methyl derivatives // J. Molec. Spectrosc.- 1969 Vol. 31- P. 451−463.
- Rico M., Barrachina M., Orza J. M. Fundamental vibrations of fiiran and deuterated derivatives // J. Molec. Spectrosc.- 1967 Vol. 24.- P. 133−148.
- The structure of thiophene / B. Bak, D. Christensen, L. Hansen-Nygaard, J. Rastrup-Andersen//J. Mol. Specrosc 1961-Vo. 7-P. 58−63.
- Microwave determination of the structure of pyrrole / B. Bak, D. Christensen, L. Hansen, J. Rastrup-Andersen // J. Chem. Phys 1956 — Vol. 24 — P. 720 725.
- Lord R. C., Miller F. A. The vibrational spectra of pyrrole and some of its deuterium derivatives // J. Chem. Phys.- 1942 Vol. 10.- P. 328−341.
- Nyuldszi L., VaranaiP., Vespr&ni T. About the aromaticity of five-membered heterocycles // J. Mol. Struct. (Theochem).- 1995.- Vol. 383- P. 55−61.
- Theoretical study of the low-lying excited singlet states of furan / E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, J. Schirmer, H. Koppel, // J. Chem. Phys.- 2003.- Vol. 119.- P. 737−753.
- Theoretical study of excitations in furan: Spectra and molecular dynamics / E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Koppel, J. Schirmer, H.-D. Meyer, L. S. Cederbaum // J. Chem. Phys.- 2004.- Vol. 121.- P. 4585−4598.
- H. Koppel, E. V. Gromov, A. B. Trofimov, Multi-mode-multi-state quantum dynamics of key five-membered heterocycles: spectroscopy and ultrafast internal conversion // Chem. Phys 2004 — Vol. 304 — P. 35−49.
- Trofimov A. B., KOppel H., Schirmer J., Vibronic structure of the valence n-photoelecton bands in furan, pyrrole, and thiophene // J. Chem. Phys-1998.-Vol. 109.-P. 1025−1040.
- Photoelectron spectra of the nucleobases cytosine, thymine and adenine / A. B. Trofimov, J. Schirmer, V. B. Kobychev, A. W. Potts, D. M. P. Holland, L. Karlsson // J. Phys. B: At. Mol. Opt. Phys.- 2006.- Vol. 39.- P. 305−326.
- McLean A. D., Chandler G. S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=ll-18 // J. Chem. Phys 1980 — Vol. 72.-P. 5639−5648.
- Extension of Gaussian-2 theory to molecules containing third-row atoms Ga-Kr / L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C. Binning, Jr. L. Radom // J. Chem. Phys.- 1995.- Vol. 103.- P. 6104−6113.
- Zakrzewski V. G., von Niessen W. Vectorizable algorithm for green function and many-body perturbation methods // J. Comput. Chem-1993.- Vol. 14-P. 13−18.
- Zakrzewski V. G., Ortiz J. V. Semidirect algorithms for third-order electron propagator calculations // Int. J. Quantum Chem- 1995 Vol. 53 — P. 583 590.
- Zakrzewski V. G., Ortiz J. V. Semidirect algorithms in electron propagator calculations // Int. J. Quantum Chem 1994 — Vol. S28 — P 23−27.
- Deleuze M. S., Trofimov А. В., Cederbaum L. S. Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. I. Benzene, naphthalene, anthracene, naphthacene, and pentacene // J. Chem. Phys-2001.-Vol. 115.-P. 5859−5882.
- Deleuze M. S. Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. II. Azulene, phenantrene, pyrene, chrysene, triphenylene, and perylene // J. Chem. Phys 2002 — Vol. 116 — P. 7012−2026.
- Deleuze M.S. Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. III. Coronene, 1,2,6,7-dibenzopyrene, 1.12-benzoperylene, anthanthrene // J. Phys. Chem. A 2004- Vol. 108 — P. 9244−9259.
- Квантовохимическое исследование протонированных форм 2-(2-фурил) пиррола / А. Б. Трофимов, Б. А. Трофимов, Н. М. Витковская, М. В. Сигалов // Химия гетероцикл. соедин- 1991- № 6 С. 746−753.
- Протонированные формы 2-(2-тиенил) пирролов. Исследование методом ЯМР 'Н и МПДП / М. В. Сигалов, А. Б. Трофимов, Е. Ю. Шмидт, Б. А. Трофимов // Химия гетероцикл. соедин 1993.- № 6 — С. 825−833.
- Protonation of 2-(2-thienyl)pyrrole and 2-(2-thienyl)-l-vinylpyrroles / M. V. Sigalov, A. B. Trofimov, E. Yu. Schmidt, B. A. Trofimov // J. Phys. Organ. Chem.- 1993.-Vol. 6.-P. 471−477.
- Erratum notice / K. G. Dyall, I.P.Grant, C.T.Johnson, F.A. Parpia, E. P. Plummer // Comp. Phys. Commun.- 1990 Vol. 58.- P. 345.
- Rakowitz F., Marian C. M., Seijo L. Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements SctoHg. II// J. Chem. Phys.- 1999.- Vol. Ill—P. 10 436−10 443.
- Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I / F. Rakowitz, C. M. Marian, L. Seijo, U. Wahlgren // J. Chem. Phys.- 1999.- Vol. 110.- P. 3678−3686.
- WittbornC., Wahlgren U. New relativistic effective core potentials for heavy elements // Chem. Phys.- 1995- Vol. 201- P. 357−362.
- SadlejA.J. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties // Theor. Chim. Acta- 1992-Vol. 79,-P. 123−140.
- Sadlej A. J. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties IV. Third-row atoms: Ge through Br // Theor. Chim. Acta.- 1992.- Vol. 81.- P. 45−63.
- A study of the photoionisation dynamics of the cyanogen halides / D. M. P. Holland, I. Powis, L. Karlsson, A. B. Trofimov, J. Schirmer, W. von Niessen // Chem. Phys.- 2004.- Vol. 297.- P. 55−73.
- KfippelH., DomckeW. Vibronic dynamics in polyatomic molecules // Encyclopedia of computational chemistry / Ed. by P. von Ragu6- New York: Wiley, 1998.-P. 3166−3182.
- MiillerH., KoppelH., Cederbaum L. S. Topology and dynamics of vibronically coupled potential energy surfaces: general aspects and application to the ozone catione // New J. Chem 1993- Vol. 17 — P. 7−29.
- Kdppel H., Domcke W., Cederbaum L. S. The milti-mode vibronic coupling approach // Conical intersections: electronic structure, dynamics and spectroscopy Singapore: World Scientific, 2004- P. 323−367.
- DomckeW., StockG. Theory of ultrafast nonadiabatic excited-state processes and their spectroscopic detection in real time // Adv. Chem. Phys.-1997.-Vol. 100.-P. 1−169.
- Conical intersections: electronic structure, dynamics and spectroscopy / Ed. Domcke W., Yarkony D. R., Koppel H.- Singapore: World Scientific, 2004.838 p.
- Yarkony D. R. Current issues in nonadiabatic chemistry // J. Phys. Chem-1996.-Vol. 100.-P. 18 612−18 628.
- YarkonyD.R. Diabolic conical intersections // Rev. Mod. Phys- 1996-Vol. 68.-P. 985−1013.-394 525. YarkonyD. R. Conical intersections: The new cobventional wisdom // J. Phys. Chem. A.-2001.-Vol. 105.-P. 6277−6293.
- Yarkony D. R. Conical intersections: Diabolic and often misunerstood // Acc. Chem. Res.- 1998.- Vol. 31.- P. 511−518.
- Bersuker I. B. Modern aspects of the Jahn-Teller effect theory and applications to molecular problems // Chem. Rev- 2001- Vol. 101- P. 1067−1114.
- Берсукер И. Б., Полингер В. 3. Виброннок взаимодействие в молекулах и кристаллах М.: Наука, 1983— 336 с.
- Electronic aspects of organic photochemistry / Ed. Michl J., BonaCic-Kautecky V.-New York: Wiley, 1990.-475 p.
- Excieted states and photochemistry of organic molecules / Ed. Klessinger M., Michl J.- New York: VCH, 1995.- 537 p.
- Счастиев П. В., ЩеголеваЛ. H. Структурные искажения молекул в ионных и возбужденных состояниях- Новосибирск: Наука, 1 992 221 с.
- Meyer H.-D., Manthe U., Cederbaum L. S. The multiconfigurational time-dependent Hartree approach // Chem. Phys. Lett 1990 — Vol. 165 — P. 7378.
- Manthe U., Meyer H.-D., Cederbaum L. S. Wave-packet dynamics within the multiconfiguration-Hartree framework: general aspects and appication to nitrosyl chloride (NOC1) // J. Chem. Phys.- 1992.- Vol. 97.- P. 3199−3213.
- The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets / M. H. Beck, A. Jackie, G. A. Worth, H.-D. Meyer // Phys. Rep.- 2000.- Vol. 324.- P. 1−105.
- Dougherty D., McGlynn S. P. Photoelectron spectroscopy of carbonyls. Biological molecules// J. Chem. Phys.- 1977.- Vol. 67-P. 1289−1290.
- Ultraviolet photoelectron studies of biological pyrimidines. The valence electronic structure of cytosine / C. Yu, S. Peng, I. Akiyama, J. Lin, P. R. Le Breton // J. Am. Chem. Soc.- 1978.- Vol. 100.- P. 2303−2307.
- Photoelectron spectroscopy of some biological molecules / D. Dougherty, E. S. Younathan, R. Voll, S. Abdulnur, S. P. McGlynn // J. Electron. Spectrosc. Relat. Phenom.- 1978.- Vol. 13.- P 379−393.
- Lauer G., Schafer W., Schweig A. Functional subunits in the nucleic acid bases uracil and thymine // Tetrahedron Lett- 1975 Vol. 16 — P. 39 393 942.
- Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine / D. Dougherty, K. Wittel, J. Meeks, S. P. McGlynn //J. Am. Chem. Soc-1976.-Vol. 98.-P. 3815−3820.
- PadvaA., O’Donnell T. J., Le Breton P. R. UV photoelectron studies of biological pyrimidines: the valence electronic structure of methyl substituted uracils // Chem. Phys. Lett.- 1976, — Vol. 41.- P. 278−282.
- KubotaM., KobayashiT. Electronic structure of uracil and uridine derivatives studied by photoelectron spectroscopy // J. Electron Spectrosc. Relat. Phenom.- 1996.- Vol. 82.- P. 61−70.
- Dolgounitcheva O., Zakrzewski V. G., Ortiz J. V. Electron propagator calculations on uracil and adenine ionization energies // Int. J. Quantum. Chem.-2000,-Vol. 80.-P. 831−835.
- Dolgounitcheva O., Zakrzewski V. G., Ortiz J. V. Ionization energies and Dyson orbitals of thymine and other methylated uracils // J. Phys. Chem. A-2002.-Vol. 106.-P. 8411−8416.
- Dolgounitcheva O., Zakrzewski V. G., Ortiz J. V. Ionization energies and Dyson orbitals of cytosine and 1-methylcytosine // J. Phys. Chem. A 2003-Vol. 107.-P. 822−828.
- Solvation of Al-guanine complexes with NH3: A theoretical study / M.-V. Vazquez, A. Moussatova, A. Martinez, O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz // J. Phys. Chem. A.- 2004, — Vol. 108.- P. 58 455 850.
- Wetmore S. D., Boyd R. J., Eriksson L. A. A Comprehensive Study of Sugar Radicals in Irradiated DNA // J. Phys. Chem. B 1998.- Vol. 102 — P. 76 707 673.
- Wetmore S. D., Boyd R. J., Eriksson L. A. Electron affinities and ionization potentials of nucleotide bases // Chem. Phys. Lett 2000 — Vol. 322 — P. 129−135.
- Civeir P.U. A theoretical study of tautomerism of cytosine, thymine, uracil and their 1-methyl analogues in the gas and aqueous phases using AMI and PM3 // J. Mol. Struct. Theochem.- 2000.- Vol. 532, — P. 157−169.
- Tian S. X., Xu K. Z. A density functional approach of prototropic tautomerism of guanine // Chem. Phys 2001 — Vol. 264 — P. 187−196.
- Huang Y., KenttamaaH. Theoretical estimation of the 298 К gas-phase acidities of the pyrimidine-based nucleobases uracil, thymine, and cytosine // J. Phys. Chem. A.-2003,-Vol. 107.-P. 4893−4897.
- Systematic study of the tautomerism of uracil induced by proton transfer. Exploration of water stabilization and mutagenicity / X. Ни, H. Li, W. Liang, S. Han // J. Phys. Chem. В.- 2005.- Vol. 109.- P. 5935−5944.
- Leszczynski J. Tautomerism of uracil: The final capter? Fourth-order electron correlation contributions to the relative energies of tautomers // J. Phys. Chem.- 1992.-Vol. 96.-P. 1649−1653.
- Carbo R., Riera J. M. A general SCF theory // Lecture Notes in Chemistry. Vol.5 / Ed. Berthier G. et al Berlin: Springer, 1978.-210 p.
- Colle R., Fortunelli A., Salvetti O. A general SCF method for excited states: molecular applications // Studies in Physical and Theoretical Chemistry. Vol.62 / Ed. Carbo R.- Amsterdam: Elsevier, 1989.- P. 327−342.
- Воронков М. Г., Дьяков В. М. Силатраны Новосибирск: Наука, 1 978 208 с.
- Lukevics Е., Pudova О. A., Sturkovich R. Molecular Structure of Organosilicon Compounds Chichester U. K: Ellis Horwood, 1989 — 359 p.
- Pestunovich V., Kirpichenko S., Voronkov M. Silatranes and their tricyclic analogs // The Chemistry of Organic Silicon Compounds. Vol. 2 / Ed. Z. Rappoport, Y.Apeloig.-New York: Wiley, 1998-P. 1447−1537.
- Through-bond interaction in compounds containing an Si-O-C-C-N group / M. G. Voronkov, E. I. Brodskaya, V. V. Belyaeva, D. D. Chuvashov, D. D. Toryashinova, A. F. Ermikov, V. P. Baryshok // J. Organomet. Chem1986.-Vol. 311.-P. 9−16.
- Intramolecular interactions in compounds bearing Si-O-C-C-N or C-O-C-C-N / E. I. Brodskaya, M. G. Voronkov, D. D. Toryashinova, V. P. Baryshok, G. V. Ratovski, D. D. Chuvashov, V. G. Efremov // J. Organomet. Chem1987.-Vol. 336.-P. 49−57.
- Peel J. В., Wang D. J. J. Photoelectron spectroscopic studies of the electronic structure of some silatranes // J. Chem. Soc., Dalton Trans 1988 — P. 19 631 970.
- Shen Q., Hilderbrandt R. L. The structure of methyl silatrane (1-methyl-2,8,9-trioxa-5-aza-l-silabicyclo (3.3.3)undecane) as determined by gas phase electron diffraction // J. Mol. Struct.- 1980.- Vol. 64.- P. 257−262.
- Милов А. А., Миняев P. M., Минкин В. И. Гипервалентная внутримолекулярная X←N (X = С, Si, Ge) координация в атранах: квантовохимическое исследование//Журн. Орг. Хим.- 2003-Том 39-№ 3.-С. 340−347.
- Proton affinities of the silatranes and their analogues / A. Yoshikawa, M. S. Gordon, V. F. Sidorkin, V. A. Pestunovich // Organometallics.- 2001-Vol. 20.-P. 927−931.
- Inductive effects in neutral pentacoordinated silicon compounds containing a Si←N dative bond. A theoretical study / J. M. Anglada, С. Bo, J. M. Boffil, R. Crehuet, J. M. Poblet // Organometallics.- 1999.- Vol. 18.- P. 5584−5593.
- Csonka G. I., Hencsei P. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study // J. Mol. Struct. (THEOCHEM).- 1996.-Vol. 362,-P. 199−208.
- Structure and bonding in 1-methylsilatrane and 1-fluorosilatrane / J. E. Boggs, C. Peng, V. A. Pestunovich, V. F. Sidorkin // J. Mol. Struct. (THEOCHEM).- 1995.- Vol. 357.- P. 67−73.
- Schmidt M. W., WindusT. L., Gordon M.S. Structural trends in silicon atranes // J. Am. Chem. Soc.- 1995.- Vol. 117.- P. 7480−7486.
- Nature of the silicon-nitrogen bond in silatranes / M. S. Gordon, M.T.Carroll, J.H.Jensen, L.P.Davis, L. W. Burggraf, R.M.Guidry // Organometallics 1991.-Vol. 10.-P. 2657−2660.
- Беляева В. В., Воронков М. Г. О природе первой полосы в фотоэлектронных спектрах силатранов // Журн. Структ. Хим.- 200I. Tom 42.-№ 4.-С. 826−827.1. Благодарности
- Считаю своим приятным долгом выразить искреннюю благодарность моим учителям и наставникам профессорам Надежде Моисеевне Витковской и Иохену Ширмеру (Гейдельбергский университет, Германия), без которых данная работа никогда бы не состоялась.
- Большое спасибо моим родителям за непрестанную заботу, неизменный интерес к работе, терпение и поддержку.
- Диссертант также благодарит Российский Фонд Фундаментальных Исследований (РФФИ), немецкий Фонд Александра фон Гумбольдта и Федеральное агентство по образованию за финансовую поддержку ряда исследований, проводившихся в рамках данной работы.
- А. Б. Трофимов Иркутск, 2006