Перегляд за Автор "Kuznetsova, A. A."

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    Advanced Green's functions and density functional approach to vibrational structure in the photoelectron spectra of diatomic molecule
    (Одеський національний університет імені І. І. Мечникова, 2017) Kuznetsova, A. A.; Dubrovskaya, Yu. V.; Glushkov, Oleksandr V.; Lepikh, Yaroslav I.; Кузнецова, А. А.; Дубровская, Ю. В.; Глушков, Александр Васильевич; Лепих, Ярослав Ильич; Кузнецова, Г. О.; Дубровська, Ю. В.; Глушков, Олександр Васильович; Лепіх, Ярослав Ілліч
    The advanced combined theoretical approach to vibrational structure in photoelectron spectra of molecules, which is based on the density functional theory (DFT) and the Green’s-functions (GF) approach, is used for quantitative treating the diatomics photoelectron spectra. The density of states, which describe the vibrational structure in photoelectron spectra, is defined with the use of combined ‘density functional-Green’s functions’ approach and is well approximated by using only the first order coupling constants in the one-particle approximation. Using the DFT theory leads to significant simplification of the molecular calculations.