Use of Psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals


Guseinov I.

JOURNAL OF MOLECULAR MODELING, cilt.10, ss.19-24, 2004 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 10 Konu: 1
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1007/s00894-003-0164-7
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.19-24

Özet

In this study, using complete orthonormal sets of Psi(alpha)-ETOs (where alpha=1, 0, -1, -2, ...)introduced by the author, a large number of series expansion formulae for the multicenter electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals of the Yukawa-like screened Coulomb potentials (SCPs) is presented through the new central and noncentral potentials and the overlap integrals with the same screening constants. The final results obtained are valid for arbitrary locations of STOs and their parameters.