Symbolic calculation of two-center overlap integrals over slater-type orbitals

Gumus S., Ozdogan T.

JOURNAL OF THE CHINESE CHEMICAL SOCIETY, vol.51, no.2, pp.243-252, 2004 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 51 Issue: 2
  • Publication Date: 2004
  • Journal Name: JOURNAL OF THE CHINESE CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.243-252
  • Keywords: overlap integrals, slater type orbitals, symbolic calculation, NUCLEAR ATTRACTION INTEGRALS, MOLECULAR INTEGRALS, INTEGER, FORMULAS
  • Ondokuz Mayıs University Affiliated: No

Abstract

Two-center overlap integrals over Slater type orbitals (STOs) have been expressed in terms of the well-known Mulliken's integrals B-n(pt) using Rodrigues's formula for normalized associated Legendre functions. A computer program is written in Mathematica 4.0 for the evaluation of two-center overlap integrals over STOs. Using this computer program, symbolic tables are presented for two-center overlap integrals up to quantum numbers 1 less than or equal to n,n' less than or equal to 3, 0 less than or equal to l,l' less than or equal to 2, -2 less than or equal to m,m' less than or equal to 2. Numerical results of this work, for some quantum sets, have also been compared with prior literature and best agreement achieved with recent works of Barnett while some discrepancies were obtained with works of Oztekin et al. and Guseinov et al.