Evaluation of two- and three-center overlap integrals over complete orthonormal sets of Psi(alpha)-ETOs using their addition theorems


Guseinov I.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.38, no.4, pp.489-493, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 4
  • Publication Date: 2005
  • Doi Number: 10.1007/s10910-004-6902-y
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.489-493

Abstract

With the help of addition theorems for complete orthonormal sets of Psi(alpha)-ETOs in momentum space (alpha = 1,0,-1,-2,...) introduced by the author, the general expansion formulas are established for the two- and three-center overlap integrals occurring when Hartree-Fock-Roothaan and explicitly correlated methods, respectively, are employed. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of Psi(alpha)supercript stop-ETOs.