Calculation of molecular electric and magnetic multipole moment integrals of integer and noninteger n Slater orbitals using overlap integrals

Guseinov I., Mamedov B.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.93, no.1, pp.9-19, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 93 Issue: 1
  • Publication Date: 2003
  • Doi Number: 10.1002/qua.10522
  • Journal Name: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.9-19
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

Closed formulas are established for the magnetic multipole moment integrals of integer and noninteger n Slater-type orbitals (ISTOs and NISTOs) in terms of electric multipole moment integrals for which the analytic expressions through the overlap integrals with ISTOs and NISTOs are derived. The overlap integrals are evaluated by the use of auxiliary functions. Using the derived expressions the multipole moment integrals, and therefore the electric and magnetic properties of molecules, can be evaluated most efficiently and accurately. (C) 2003 Wiley Periodicals, Inc.