On the Calculation of Arbitrary Multielectron Molecular Integrals over Slater-Type Orbitals Using Recurrence Relations for Overlap Integrals I. Single-Center Expansion Method

Guseinov I., Mamedov B.

International Journal of Quantum Chemistry, cilt.78, sa.3, ss.146-152, 2000 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 78 Sayı: 3
  • Basım Tarihi: 2000
  • Dergi Adı: International Journal of Quantum Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.146-152
  • Anahtar Kelimeler: Charge-density expansion coefficients, Electron repulsion integrals, Multielectron operator, Overlap integrals, Slater-type orbitals
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using computer programs written for these coefficients, with the help of single-center expansion method, some of two-electron two-center Coulomb and four-center exchange electron repulsion integrals of Hartree-Fock-Roothaan (HFR) equations for molecules were also calculated. Accuracy of the results is quite high for the quantum numbers, screening constants, and location of STOs. © 2000 John Wiley & Sons, Inc.