Combined theory of two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger n Slater type orbitals using auxiliary functions Qnsq and G-nsq


Guseinov I. I.

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, vol.60, no.2, pp.385-394, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 60 Issue: 2
  • Publication Date: 2008
  • Title of Journal : MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY
  • Page Numbers: pp.385-394

Abstract

Using complete orthonormal sets of psi(alpha)-exponential type orbitals (alpha = 1, 0, -1, -2, ...) a large number of series expansion formulas for the two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger n Slater type orbitals is obtained through the non- and quasi-relativistic basic functions. The non- and quasirelativistic basic functions are determined by the linear combinations of auxiliary functions Q(ns)(q) and G(-ns)(q) introduced by the author. The coefficients of series expansion relations are expressed in terms of two-center overlap integrals over integer n Slater functions. The relationships obtained are valid for the arbitrary location, quantum numbers and screening constants of orbitals.