A method for improving the convergence of a single-center decomposition of a molecular orbital

Abstract

A method for improving the convergence of a single-center decomposition of a molecular orbital

Kasprzhitskii A.S., Yavna V.A.

Incoming article date: 01.01.2018

Investigation of the interaction of electromagnetic radiation with molecular systems gives most of the information about their structure and properties. Interpretation of experimental data is directly determined by the knowledge of the structure of energy levels and its change in the transition of these systems to an excited state. A key task of the methods for calculating the molecular orbitals of excited states is to accurately describe the emerging vacancies of the molecular core, leading to radial relaxation of the electron density. A method is proposed for an exact description of the electron density of a molecular system near its nuclei, which provides solutions to the problem of slow convergence of molecular orbitals in a single-center representation. The implementation of the computational procedure is examined using the example of a diatomic hydrogen fluoride molecule. The energy characteristics of the ground and ionized states of the molecule are estimated

Keywords: single-center method, molecular orbital, excited state, ionized state, deep shell