Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions

A. I. Ahmadov; F. G. Pashaev; D. B. Bairamova; A. G. Gasanov

doi:10.1007/s11182-019-01608-z

Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions

Authors: Ahmadov A.I.¹, Pashaev F.G.¹, Bairamova D.B.¹, Gasanov A.G.¹
Affiliations:
1. Baku State University
Issue: Vol 61, No 10 (2019)
Pages: 1848-1854
Section: Article
URL: https://ogarev-online.ru/1064-8887/article/view/241067
DOI: https://doi.org/10.1007/s11182-019-01608-z
ID: 241067

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Abstract

A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2p_x, 2p_y, and 2p_z atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found.