Use of One-Range Addition Theorems in Terms of psi(alpha)-ETO for psi(alpha)-ETO and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices in Evaluation of Multicenter Multielectron Integrals


Guseinov I. I.

JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, vol.8, no.3, pp.643-647, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 3
  • Publication Date: 2011
  • Doi Number: 10.1007/bf03245895
  • Title of Journal : JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
  • Page Numbers: pp.643-647

Abstract

Multicenter multielectron integrals appearing in the study of multielectron properties of atomic and molecular systems are evaluated using one-range addition theorems in terms of complete orthonormal sets of psi(alpha)-exponential type orbitals (psi(alpha)-ETO, alpha = 1, 0, -1, -2, ...) for psi(alpha)-ETO and Coulomb-Yukawa like correlated interaction potentials (CIP) introduced by the author. The final results are especially useful for the computation of arbitrary multicenter multielectron integrals that arise in the Hartree-Fock-Roothaan (HFR) approximation and also in the explicitly correlated methods based upon the use of psi(alpha)-ETO as basis functions.