Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Slater-Type Orbitals, Electric Field Gradient Integrals, Hartree-Fock-Roothaan Equations, Unsymmetrical One-Range Addition Theorems, Unified Analytical Treatment, Noncentral Potentials, Coulomb, Integer, Derivatives, Translation
Kaynak
Journal Of Molecular Modeling
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
17
Sayı
6
