A new algorithm for the calculation of two-center overlap integrals over slater-type orbitals

Mamedov B., Kara M. N., Orbay M.

Chinese Journal of Physics, cilt.40, sa.3, ss.283-287, 2002 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 40 Sayı: 3
  • Basım Tarihi: 2002
  • Dergi Adı: Chinese Journal of Physics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.283-287
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this study, a new algorithm is presented for two-center overlap integrals, using translation formulas for residual and regular solid spherical harmonics in Slater-type orbitals. The compulational results obtained are in good agreement with the literature and also show a good rate of convergence and good numerical stability under a wide range of quantum numbers, orbital exponents and internuclear distances. © 2002 The Physical Society of the Republic of China.