Computation of multicenter overlap integrals with Slater-type orbitals using Psi(alpha)-ETOs


Guseinov I., Aydin R., Mamedov B.

JOURNAL OF MOLECULAR MODELING, cilt.9, ss.325-328, 2003 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 9 Konu: 5
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1007/s00894-003-0151-z
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.325-328

Özet

Multicenter overlap integrals appearing in the evaluation of multicenter-multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of Psi(alpha)-ETOs (alpha=1, 0, -1, -2, ...). The final results are expressed in terms of two-center overlap integrals between STOs. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of STOs.