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, cilt.104, sa.5, ss.407-410, 2000 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Kısa Makale
  • Cilt numarası: 104 Sayı: 5
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1007/s002140000165
  • Dergi Adı: THEORETICAL CHEMISTRY ACCOUNTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.407-410
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır

Özet

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.