Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems


Guseinov I. I. , SEÇKİN GÖRGÜN N.

JOURNAL OF MOLECULAR MODELING, cilt.17, ss.1517-1524, 2011 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 17 Konu: 6
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1007/s00894-010-0851-0
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.1517-1524

Özet

The electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule. In particular, the values of the gradient of this field at the nuclei determine the interaction of their quadrupole moments with the electrons. Using unsymmetrical one-range addition theorems introduced by one of the authors, the sets of series expansion relations for multicenter electric field gradient integrals over Slater-type orbitals in terms of multicenter charge density expansion coefficients and two-center basic integrals are presented. The convergence of the series is tested by calculating concrete cases for different values of quantum numbers, parameters and locations of orbitals.