PHOTOELECTRON SPECTROSCOPY OF DIATOMIC MOLECULES: HYBRID DENSITY FUNCTIONAL AND GREEN’S FUNCTIONS APPROACH TO SENSING MOLECULAR CONSTANTS
Journal Title: Сенсорна електроніка і мікросистемні технології - Year 2018, Vol 15, Issue 4
Abstract
It is developed the optimized version of the hybrid combined density functional theory (DFT) and the Green’s-functions (GF) approach to quantitative treating the diatomic photoelectron spectra and molecular constants. The Fermi-liquid quasiparticle version of the density functional theory is used. The density of states, which describe the vibrational structure in photoelectron spectra, is defined with the use of combined DFT-GF approach and is well approximated by using only the first order coupling constants in the optimized one-quasiparticle approximation. Using the combined DFT-GF approach leads to significant simplification of the calculation and increasing an accuracy of theoretical prediction that is confirmed by computing the molecular spectral parameters for the molecules of CH, CO, HF etc.
Authors and Affiliations
A. V. Ignatenko, O. Yu. Khetselius, Yu. Ya. Bunyakova, A. A. Svinarenko
Keywords
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- EP ID EP491559
- DOI 10.18524/1815-7459.2018.4.150505
- Views 91
- Downloads 0
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