DOI: https://doi.org/10.18524/0235-2435.2018.27.150530

УДОСКОНАЛЕНИЙ МЕТОД ФУНКЦІЙ ГРІНА І ФУНКЦІОНАЛУ ГУСТИНИ У ВИЗНАЧЕННІ ВІБРАЦІЙНОЇ СТРУКТУРИ ФОТОЕЛЕКТРОННОГО СПЕКТРУ ДВОАТОМНИХ МОЛЕКУЛ

A. V. Ignatenko, A. V. Glushkov, Ya. I. Lepikh, A. S. Kvasikova

Анотація


Ми представляємо оптимізовану версію гібридної комбінованої теорії функціоналу густини  (DFT) і методу функцій Грина (ГФ) для кількісного опису фотоелектронних спектрів двохатомних молекул. Використовується фермі-рідинна квазічастична версія теорії функціоналу густини. Густина стану, яка описує коливальну структуру в фотоелектронних спектрах, визначається з використанням комбінованого DFT-GF підходу та фізично розумно апроксимується за допомогою тільки першого порядку констант зв'язку в одноквазічастинковому наближенні. Використання комбинированного DFT-GF подхода призводить до значного спрощення молекулярних обчислень та збільшення точності теоретичного прогнозування.

Ключові слова


photoelectron spectra of molecules; Green’s functions; density functional theory

Повний текст:

PDF (English)

Посилання


Glushkov A.V., New approach to theoretical definition of ionization potentials for molecules on the basis of Green’s function method//Journ.of Phys.Chem.-1992.-Vol.66.-P.2671-2677.

Glushkov A.V., Relativistic quantum theory. Quantum mechanics of atomic systems.-Odessa: Astroprint, 2008.-700P.

Glushkov A.V., The Green's functions and density functional approach to vibrational structure in the photoelectron spectra of molecules: Review of method// Photoelectronics.-2014.-Vol.23.-P.54-72.

Glushkov A.V., Lepikh Ya.I., Fedchuk A.P., Loboda A.V., The Green's functions and density functional approach to vibrational structure in the photoelectron spectra of molecules//Photoelectronics.-2009.-N18.-P.119-127.

Svinarenko A.A., Fedchuk A.P., Glushkov A.V.,Lepikh Ya.I., Loboda A.V., Lopatkin Yu.M., The Green's functions and density functional approach to vibrational structure in the photoelectron spectra of carbon oxide molecule//Photoelectronics.-2010.-N19.-P.115-120.

Glushkov A.V., Fedchuk A.P., Kondratenko P.A., Lepikh Ya.I., Lopatkin Yu.M., Svinarenko A.A., The Green's functions and density functional approach to vibrational structure in the photoelectron spectra: Molecules of CH, HF//Photoelectronics.-2011.-Vol.20.-P.58-62.

Glushkov A.., Koltzova N., Effective account of polarization effects in calculation of oscillator strengths and energies for atoms and molecules by method of equations of motion// Opt. Spectr. -1994.- Vol. 76,№6.-P.885-890.

Glushkov A.V., Quasiparticle approach in the density functional theory under finte temperatures and dynamics of effective Bose -condensate // Ukr. Phys. Journ..- 1993.-Vol. 38, №8.-P.152-157.

Ponomarenko Е.L., Kuznetsova A.A., Dubrovskaya Yu.V., Bakunina (Mischenko) E.V., Energy and spectroscopic parameters of diatomics within generalized equation of motion method// Photoelectronics.-2016.-Vol.25.-P.114-118.

Mischenko E.V., An effective account of correlation in calculation of excited states energies for molecules by equation of motion method: О3//Photoelectronics.-2007.-N16.-P.123-125.

Köppel H., Domcke W., Cederbaum L.S., Green’s function method in quantum chemistry// Adv. Chem. Phys.-1984.-Vol.57.-P.59-132.

Cederbaum L.S., Domcke W., On vibrational structure of photoelectron spectra by the Green’s functions method// J.Chem. Phys.-1984.-Vol.60.-P.2878-2896.

Zangwill A.,Soven P.J. Density-functional approach to local field effects in finite systems. Photo-absorption in rare gases // Phys.Rev.A.-1980.-Vol.21,N5-P.1561-1572.

Kobayashi K., Kurita N., Kumahora H., Kuzatami T. Bond-energy calculations of Cu , Ag, CuAg with the generalized gradient approximation// Phys.Rev.A.-1991.-Vol.43.-P.5810-5813.

Lagowscki J.B., Vosko S.H. Analysis of local and gradient- correction correlation energy functionals using electron removal energies// J. Phys.B: At. Mol. Opt. Phys.-1988.-Vol.21,N1-P.203-208.

Guo Y., Whitehead M.A. Effect of the correlation correction on the ionization potential and electron affinity in atoms// Phys.Rev.A-1989.-Vol.39,N1.-P.28-34.

Glushkov A.V., An universal quasiparticle energy functional in a density functional theory for relativistic atom//Optics and Spectr.-1989.-Vol.66,N1-P.31-36.

Glushkov A.V., Relativistic and correlation effects in spectra of atomic systems.-Odessa: Astroprint.-2006.-400P.

Glushkov A.V., Atom in electromagnetic field.-Kiev: KNT, 2005.-450P.

Khetselius O.Yu., Hyperfine structure of atomic spectra.-Odessa: Astroprint, 2008.-210P.

Glushkov A.V., Khetselius O.Y., Malinovskaya S.V., Spectroscopy of cooperative laser-electron nuclear effects in multiatomic molecules// Molec. Phys.-2008. -Vol.106.-N9-10.-P.1257-1260.

Glushkov A.V., Khetselius O.Y., Malinovskaya S.V., New laser-electron nuclear effects in the nuclear γ transition spectra in atomic and molecular systems// Frontiers in Quantum Systems in Chemistry and Physics. Series: Progress in Theoretical Chemistry and Physics , Eds. S.Wilson, P.J.Grout, J. Maruani, G. Delgado-Barrio, P. Piecuch (Springer).-2008.-Vol.18.-525-541.

Glushkov A.V., Khetselius O.Yu., Svinarenko A.A., Prepelitsa G.P. , Shakhman A., Spectroscopy of cooperative laser-electron nuclear processes in diatomic and multiatomic molecules//Spectral Lines Shape (AIP, USA).-2010.-Vol.16.-P.269-273.

Glushkov A.V., Kondratenko P.A., Buyadzhi V., Kvasikova A.S., Shakhman A., Sakun T., Spectroscopy of cooperative laser electron-γ-nuclear processes in polyatomic molecules// Journal of Physics: C Series (IOP, London, UK).-2014.-Vol.548.-P. 012025 (5p.).

Glushkov A.V., Kondratenko P.A., Lopatkin Yu., Buyadzhi V., Kvasikova A., Spectroscopy of cooperative laser electron- γ -nuclear processes in diatomics and multiatomic molecules // Photoelectronics.-2014.-Vol.23.-P.142-146.

Khetselius O.Yu., Optimized perturbation theory to calculating the hyperfine line shift and broadening for heavy atoms in the buffer gas// Frontiers in Quantum Methods and Applications in Chemistry and Physics. Ser.: Progress in Theor. Chem. and Phys., Eds. M.Nascimento, J.Maruani, E.Brändas, G.Delgado-Barrio (Springer).-2015-Vol.29.-P.54-76.

Khetselius O.Yu., Relativistic energy approach to cooperative electron-γ-nuclear processes: NEET Effect// Quantum Systems in Chemistry and Physics: Progress in Methods and Applications. Ser.: Progress in Theor. Chem. and Phys., Eds. K.Nishikawa, J. Maruani, E.Brandas, G. Delgado-Barrio, P.Piecuch (Springer).-2012-Vol.26.-P.217-229.

Buyadzhi V.V., Glushkov A.V., Lovett L., Spectroscopy of atoms and nuclei in a strong laser field: AC Stark effect and multiphoton resonances//Photoelectronics.-2014.-Vol.23.-P. 38-43.

Khetselius O., Spectroscopy of cooperative electron-gamma-nuclear processes in heavy atoms: NEET effect// J. Phys.: Conf. Ser.-2012.- Vol.397.-P.012012

Glushkov A.V., Khetselius O.Yu., Loboda A.V., Svinarenko A.A., QED approach to atoms in a laser field: Multi-photon resonances and above threshold ionization// Frontiers in Quantum Systems in Chemistry and Physics, Ser.: Progress in Theoretical Chemistry and Physics; Eds. S.Wilson, P.J.Grout, J. Maruani, G. Delgado-Barrio, P. Piecuch (Springer), 2008.-Vol.18.-P.541-558.

Glushkov A.V., Khetselius O.Yu., Svinarenko A.A., Prepelitsa G.P., Energy approach to atoms in a laser field and quantum dynamics with laser pulses of different shape//In: Coherence and Ultrashort Pulse Laser Emission, Ed. by Dr. F. Duarte (InTech).-2010.-P.159-186.

Glushkov A.V., Khetselius O., Svinarenko A, Relativistic theory of cooperative muon- gamma-nuclear processes: Negative muon capture and metastable nucleus discharge// Advances in the Theory of Quantum Systems in Chemistry and Physics. Ser.: Progress in Theor. Chem. and Phys., Eds. P.Hoggan, E.Brandas, J.Maruani, G. Delgado-Barrio, P.Piecuch (Springer).-2012.-Vol.22.-P.51-68.

Glushkov A.V., Khetselius O.Yu., Prepelitsa G., Svinarenko A.A., Geometry of Chaos: Theoretical basis's of a consistent combined approach to treating chaotic dynamical systems and their parameters determination //Proc. of International Geometry Center".-2013.-Vol.6, N1.-P.43-48.

Malinovskaya S.V., Glushkov A.V., Dubrovskaya Yu.V., Vitavetskaya L.A., Quantum calculation of cooperative muon-nuclear processes: discharge of metastable nuclei during negative muon capture// Recent Advances in the Theory of Chemical and Physical Systems (Springer).-2006.-Vol.15.-P.301-307.

Malinovskaya S.V., Glushkov A.V., Khetselius O.Yu., Lopatkin Yu., Loboda A., Svinarenko A., Nikola L., Perelygina T., Generalized energy approach to calculating electron collision cross-sections for multicharged ions in a plasma: Debye shielding model// Int. Journ. Quant. Chem.-2011.-Vol.111,N2.-P.288-296.

Malinovskaya S.V., Glushkov A.V., Khetselius O.Yu., Svinarenko A.A., Mischenko E.V., Florko T.A., Optimized perturbation theory scheme for calculating the interatomic potentials and hyperfine lines shift for heavy atoms in the buffer inert gas//Int. Journ. Quant.Chem.-2009.-Vol.109,N14.-P.3325-3329.

Glushkov A.V., Khetselius O.Yu., Svinarenko A., Prepelitsa G., Mischenko E., The Green’s functions and density functional approach to vibrational structure in the photoelectron spectra for molecules// AIP Conf. Proceedings.-2010.-Vol.1290.-P. 263-268.

Khetselius O.Yu., Florko T.A., Svinarenko A.A., Tkach T.B., Radiative and collisional spectroscopy of hyperfine lines of the Li-like heavy ions and Tl atom in an atmosphere of inert gas//Phys.Scripta.-2013.-Vol.T153-P.014037.

Khetselius O.Yu., Hyperfine structure of radium// Photoelectronics.-2005.-N14.-P.83-85.

Glushkov A.V, Malinovskaya S.,Co-operative laser nuclear processes: border lines effects// In: New projects and new lines of research in nuclear physics. Eds. G.Fazio, F.Hanappe, Singapore: World Scientific.-2003.-P.242-250.

Glushkov A.V., Lovett L., Khetselius O., Gurnitskaya E., Dubrovskaya Yu., Loboda A., Generalized multiconfiguration model of decay of multipole giant resonances applied to analysis of reaction (-n) on the nucleus 40Ca// Internat. Journ. Modern Physics A.-2009.- Vol. 24, N.2-3.-P.611-615.

Glushkov A., Malinovskaya S., Sukharev D., Khetselius O.Yu., Loboda A., Lovett L., Green's function method in quantum chemistry: New numerical algorithm for the Dirac equation with complex energy and Fermi-model nuclear potential//Int.J. Quant. Chem.-2009.- Vol. 109.-N8.-P.1717-1727.

Glushkov A.V., Malinovskaya S.V, Gurnitskaya E.P., Khetselius O.Yu., Dubrovskaya Yu.V., Consistent quantum theory of the recoil induced excitation and ionization in atoms during capture of neutron// Journal of Physics: Conf. Series (IOP).-2006.- Vol.35.-P.425-430.

Glushkov A V, Khetselius O Yu, Svinarenko A A and Buyadzhi V V, Spectroscopy of autoionization states of heavy atoms and multiply charged ions (Odessa: TEC), 2015

Khetselius O.Yu., Turin A.V., Sukharev D.E., Florko T.A., Estimating of X-ray spectra for kaonic atoms as tool for sensing the nuclear structure// Sensor Electr. and Microsyst. Techn.-2009.-N1.-P.30-35.

Glushkov A.V., Effective quasi-particle valence hamiltonian of molecules in the comprehensive semi-empirical theory// Sov. J. Struct. Chem.-1988.-Vol.29,N4.-P.3-9.

Khetselius O.Yu., Quantum Geometry: New approach to quantization of the quasistationary states of Dirac equation for super heavy ion and calculating hyper fine structure parameters// Proc. Int.Geometry Center.-2012.-Vol.5,№ 3-4.-P.39-45.

Glushkov A.V., Khetselius O.Yu., Svinarenko A.A., Theoretical spectroscopy of autoionization resonances in spectra of lanthanide atoms// Physica Scripta.-2013.-Vol.T153.-P.014029.

Gedasimov V N, Zelenkov A G, Kulakov V M et al 1984 JETP. 86 1169; Soldatov A A 1983 Preprint of I.V.Kurchatov Institute for Atomic Energy IAE-3916, Moscow

Glushkov A.V., Operator Perturbation Theory for Atomic Systems in a Strong DC Electric Field//Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology. Series: Frontiers in Theoretical Physics and Chemistry, Eds. M.Hotokka, J.Maruani, E. Brändas, G.Delgado-Barrio (Springer).-2013.-Vol. 27.-P.161-177.

Glushkov A.V., Kondratenko P.A., Lepikh Ya., Fedchuk A.P., Svinarenko A.A., Lovett L., Electrodynamical and quantum - chemical approaches to modelling the electrochemical and catalytic processes on metals, metal alloys and semiconductors// Int. J. Quantum Chem.-2009.-Vol.109, N14.-P.3473-3481.

Robert C. Morrison R., Liu G., Extended Koopmans' Theorem: Approximate Ionization Energies from MCSCF Wave Functions// J. Comput. Chem.-1992.-Vol. 13.-P.1004-1010.




ISSN: 0235-2435 (Print)