Unified treatment for the evaluation of arbitrary multielectron multicenter molecular integrals over slater-type orbitals with noninteger principal quantum numbers

Ozdogan T.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.92, no.5, pp.419-427, 2003 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 92 Issue: 5
  • Publication Date: 2003
  • Doi Number: 10.1002/qua.10528
  • Journal Name: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.419-427
  • Keywords: Slater-type orbitals, noninteger principal quantum numbers, multicenter integrals, ELECTRON-REPULSION INTEGRALS, NUCLEAR-ATTRACTION INTEGRALS, COMPUTER-GENERATED FORMULAS, LOWDIN ALPHA-FUNCTION, CENTER WAVE-FUNCTION, OVERLAP INTEGRALS, RECURRENCE RELATIONS, 2-CENTER INTEGRALS, BASIS-SETS, TRANSLATION FORMULAS
  • Ondokuz Mayıs University Affiliated: No

Abstract

The expansion formula has been presented for Slater-type orbitals with noninteger principal quantum numbers (noninteger n-STOs), which involves conventional STOs (integer n-STOs) with the same center. By the use of this expansion formula, arbitrary multielectron multicenter molecular integrals over noninteger n-STOs are expressed in terms of counterpart integrals over integer n-STOs with a combined infinite series formula. The convergence of the method is tested for two-center overlap, nuclear attraction, and two-electron one-center integrals, due to the scarcity of the literature, and fair uniform convergence and great numerical stability under wide changes in molecular parameters is achieved. (C) 2003 Wiley Periodicals, Inc.