Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals


Guseinov I., Mamedov B., Orbay M.

THEORETICAL CHEMISTRY ACCOUNTS, vol.104, no.5, pp.407-410, 2000 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Letter
  • Volume: 104 Issue: 5
  • Publication Date: 2000
  • Doi Number: 10.1007/s002140000165
  • Title of Journal : THEORETICAL CHEMISTRY ACCOUNTS
  • Page Numbers: pp.407-410

Abstract

By the use of translation formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a new origin, three-center electric and magnetic multipole moment integrals are expressed in terms of two-center multipole moment integrals for the evaluation of which closed analytical formulas are used. The convergence of the series is tested by calculating concrete cases. Computer. results with an accuracy of 10(-7) are obtained for 2(v) pole electric and magnetic multipole moment integrals for 1 less than or equal to v less than or equal to 5 and for arbitrary values of screening constants of atomic orbitals and internuclear distances.