Computation of three-center overlap integrals over noninteger n Slater type orbitals using Psi(alpha)-ETO

Cuseinov I. I., Mamedov B. A.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, vol.6, no.3, pp.641-646, 2007 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 3
  • Publication Date: 2007
  • Journal Name: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.641-646
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

Using complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi alpha-ETO, alpha = 1.0,-1,-2....), the three-center overlap integrals over noninteger n STO (NISTO) appearing in the evaluation of multicenter-multielectron integrals of central and non-central interaction potentials are calculated. The final results are expressed in terms of one- or two-center overlap integrals between NISTO and integer n STO (ISTO). The formulas obtained are valid for arbitrary noninteger principal quantum numbers, screening parameters, and location of NSTO.