Unified analytical treatment of multicenter multielectron integrals of central and noncentral interaction potentials over Slater orbitals using Psi(alpha)-ETOs


Guseinov I.

JOURNAL OF CHEMICAL PHYSICS, vol.119, no.9, pp.4614-4619, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 119 Issue: 9
  • Publication Date: 2003
  • Doi Number: 10.1063/1.1594715
  • Title of Journal : JOURNAL OF CHEMICAL PHYSICS
  • Page Numbers: pp.4614-4619

Abstract

Using expansion formulas for the translation of Slater-type orbitals (STOs) obtained with the help of complete orthonormal sets of Psi(alpha)-exponential type orbitals the addition theorems for STOs and interaction potentials are established. These addition theorems enable us to evaluate the multicenter t-electron integrals which arise in the solution of N-electron atomic and molecular problem (2less than or equal totless than or equal toN) when a Hylleraas approximation is employed in Hartree-Fock-Roothaan theory. The relationships obtained are valid for the arbitrary location, quantum numbers, and screening constants of STOs. (C) 2003 American Institute of Physics.