This article is cited in 2 papers

An operator method for calculating matrix elements of quantum chemistry in the basis of slater orbitals. Formulas for two-center integrals

B. K. Novosadov

V.I. Vernadsky Institute of Geochemistry and Analytical Chemistry of the RAS

Abstract: An operator method for calculating the elements of the Hamiltonian matrix of quantum chemistry in the basis of Slater atomic orbitals is proposed and formulae for two-center integrals from the generalized particle interaction potential in the form of the Yukawa potential, both single-particle and two-particle, have been obtained. The explicit dependences of the expressions obtained on the interatomic distances make it possible to analyze matrix elements and develop simple algorithms for calculating matrix elements of quantum chemistry in the AO basis of the Slater type.

Keywords: molecular modeling, matrix element calculations, quantum chemistry, Slater orbitals, many-center integrals, Yukawa potential.

Received: 01.02.2024
Revised: 01.02.2024
Accepted: 08.04.2024

DOI: 10.20948/mm-2024-05-07