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, cilt.93, ss.9-19, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 93 Konu: 1
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1002/qua.10522
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Sayfa Sayıları: ss.9-19

Özet

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.