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Study of the influence of higher harmonics of single-center molecular orbital decomposition on the calculation of the energy of electronic states of diatomic molecules

Abstract

Study of the influence of higher harmonics of single-center molecular orbital decomposition on the calculation of the energy of electronic states of diatomic molecules

Kasprzhitskii A.S., Lazorenko G.I., Yavna V.A.

Incoming article date: 04.12.2018

Modern development of x-ray technology allows to conduct a detailed study of multiphoton processes of absorption and scattering of x-ray photon by deep and subvalent shells of molecular systems in a wide range of energies. The specifics of solving the problem of interaction of an x-ray photon with a multiatomic system requires the use of a single-center approach to the calculation of the electronic States of molecules. The main disadvantage of this approach is a decrease in the accuracy of the calculation of spectroscopic quantities with limited consideration of the terms of the single-center decomposition of the molecular orbital. The paper studies the effect of accounting for higher harmonics of single-center molecular orbital decomposition on the calculation of the energy characteristics of molecular systems. The analysis of the parameters of the single-center decomposition of the functions of the nuclear ligand, depending on its charge. The criteria for inclusion of higher harmonics of single-center decomposition of atomic ligand functions in the molecular orbital are determined. The calculation of energy characteristics is performed on the example of diatomic molecules HF, LiF and BF. The selected series of molecules makes it possible to study the behavior of higher harmonics of the single-center decomposition of the molecular orbital depending on the growth of the atomic ligand charge.

Keywords: molecular orbital, single-center decomposition, higher harmonics, a nuclear ligand, the energy of the electronic state of a diatomic molecule