Unified analytical treatment of multicentre electron attraction, electric field and electric field gradient integrals over Slater orbitals


Guseinov I.

JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, cilt.37, ss.957-964, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 37 Konu: 3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1088/0305-4470/37/3/027
  • Dergi Adı: JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
  • Sayfa Sayıları: ss.957-964

Özet

The new central and noncentral potential functions (CPFs and NCPFs) of a molecule depending on the coordinates of the nuclei are introduced. Using complete orthonormal sets of Psi(alpha)-exponential-type orbitals (Psi(alpha)-ETOs) introduced by the author, the series expansion formulae for the multicentre electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals over Slater-type orbitals (STOs) in terms of CPFs and NCPFs are derived. The relationships obtained are valid for the arbitrary location, quantum numbers and screening constants of STOs.