An operator method for calculating matrix elements of quantum chemistry in the basis of slater orbitals. Formulae for 3- and 4-center integrals

B. K. Novosadov

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

Abstract: The paper presents an analytical calculation by the operator method of complex multicenter integrals of quantum chemistry (3- and 4-center) from the Coulomb and Yukawa potentials in the basis of Slater atomic orbitals that make up the elements of the Hamiltonian energy matrix in the numerical simulation of the electron shells of polyatomic molecules in the orbital representation. The obtained formulae of matrix elements are expressed in terms of elementary functions and can be used to develop new algorithms for the integral block of quantum chemical programs in the Slater basis of atomic orbitals.

Keywords: molecular modeling, quantum chemistry, many-center matrix elements, Yukawa potential.

Received: 08.05.2024
Revised: 08.05.2024
Accepted: 17.06.2024

DOI: 10.20948/mm-2024-02-07