Unified treatment of electronic attraction, electric field, and electric-field gradient multicenter integrals of reened and nonscreened Coulomb potentials using overlap integrals for Slater orbitals


Guseinov I.

CANADIAN JOURNAL OF PHYSICS, vol.82, no.10, pp.819-825, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 82 Issue: 10
  • Publication Date: 2004
  • Doi Number: 10.1139/p04-040
  • Title of Journal : CANADIAN JOURNAL OF PHYSICS
  • Page Numbers: pp.819-825

Abstract

A unified treatment of multicenter electronic attraction (EA), electric field (EF), and electric-field gradient (EFG) integrals of Yukawa-like screened and nonscreened Coulomb potentials with Slater-type orbitals (STOs) is described. Using different sets of series expansion formulas of two-center distributions for STOs in terms of STOs at a displaced center the EA, EF, and EFG integrals over STOs are expressed through the overlap integrals between potentials or their derivatives and STOs. These two-center overlap integrals are evaluated by the use of rotational transformation for overlap integrals established by the author. The final results expressed through the overlap integrals of STOs with the same screening constants are valid for the arbitrary parameters of STOs and potentials.