Unified analytical treatment of multicentre electron attraction, electric field and electric field gradient integrals over Slater orbitals


Guseinov I.

JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, vol.37, no.3, pp.957-964, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 3
  • Publication Date: 2004
  • Doi Number: 10.1088/0305-4470/37/3/027
  • Title of Journal : JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
  • Page Numbers: pp.957-964

Abstract

The new central and noncentral potential functions (CPFs and NCPFs) of a molecule depending on the coordinates of the nuclei are introduced. Using complete orthonormal sets of Psi(alpha)-exponential-type orbitals (Psi(alpha)-ETOs) introduced by the author, the series expansion formulae for the multicentre electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals over Slater-type orbitals (STOs) in terms of CPFs and NCPFs are derived. The relationships obtained are valid for the arbitrary location, quantum numbers and screening constants of STOs.