Evaluation of multicenter electric multipole moment integrals over integer and noninteger n-STOs

Ozdogan T.

JOURNAL OF THE CHINESE CHEMICAL SOCIETY, vol.51, no.1, pp.13-18, 2004 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 51 Issue: 1
  • Publication Date: 2004
  • Journal Name: JOURNAL OF THE CHINESE CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.13-18
  • Keywords: electric multipole moment integrals, Slater type orbitals, noninteger principal quantum numbers, overlap integrals, SLATER-TYPE ORBITALS, NUCLEAR-ATTRACTION INTEGRALS, QUANTUM NUMBERS INCREASE, UNIFIED ANALYTICAL TREATMENT, COMPUTER-GENERATED FORMULAS, LOWDIN ALPHA-FUNCTION, CENTER WAVE-FUNCTION, OVERLAP INTEGRALS, MOLECULAR INTEGRALS, RECURRENCE RELATIONS
  • Ondokuz Mayıs University Affiliated: No

Abstract

Multicenter electric multipole moment integrals over Slater type orbitals with integer and noninteger principal quantum numbers are expressed in terms of overlap integrals. The computer results for the integer case agree best with the prior literature. The accuracy of the computer results for noninteger case is not compared with the literature due to the lack of relevant literature, but the limit of the noninteger case is compared with the integer case and good agreement is achieved for wide changes in the relevant molecular parameters.