Calculation of electric multipole moment integrals using translation formulas for Slater-type orbitals


Guseinov I., Mamedov B., Orbay M., Ozdogan T., Rzaeva A., Gasanov A.

COMMUNICATIONS IN THEORETICAL PHYSICS, cilt.33, ss.27-32, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 33 Konu: 1
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1088/0253-6102/33/1/27
  • Dergi Adı: COMMUNICATIONS IN THEORETICAL PHYSICS
  • Sayfa Sayıları: ss.27-32

Özet

Using translation formulas for Slater-type orbitals the infinite series through the overlap integrals are derived for the electric multipole moment integrals. By the use of the derived expressions the electric multipole moment integrals, and therefore, the electric properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10(-5) for the computer results is obtained for 1 less than or equal to v less than or equal to 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.