Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals

Guseinov I., Mamedov B., Oner F., Huseyin S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.545, ss.265-270, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 545
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00410-9
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.265-270
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır

Özet

Using expansion formulas for the Slater-type orbitals (STOs) obtained by the one of authors [Phys. Rev. A 31 (1985) 2851] the two-center overlap integrals with different screening parameters are expressed through the overlap integrals with the same screening parameter. The series representation of overlap integrals obtained in this paper is useful for small differences of the exponential parameters. For large differences of the exponential parameters the convergence of the infinite series becomes rather slow. (C) 2001 Elsevier Science B.V. All rights reserved.