Use of auxiliary functions Qnsq and G-nsq in evaluation of multicenter integrals over integer and noninteger n-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.45, no.4, pp.974-980, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 45 Issue: 4
  • Publication Date: 2009
  • Doi Number: 10.1007/s10910-008-9431-2
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.974-980

Abstract

With the help of expansion relations for the two-center Slater type orbitals (STOs) charge densities established by the author from the use of complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs), where alpha = 1, 0, -1, -2,..., a large number of series expansion formulas for the multicenter integrals of integer and noninteger n-STOs (ISTOs and NISTOs) occurring in Hartree-Fock-Roothaan (HFR) equations for molecules is derived through the auxiliary functions Q(ns)(q) and G(-ns)(q), and one-and two-center basic integrals of ISTOs. The analytical relations for basic integrals are presented. As an example of application, the calculations have been performed for the ground state of electronic configuration of CH4((1a(1))(2)(2a(1))(2)(1t(2x))(2)(1t(2y))(2)(1t(2z))(2), (1)A(1)) using combined HFR theory suggested by the author.