Computation of multicenter overlap integrals with Slater-type orbitals using ??-ETOs
[ X ]
Tarih
2003
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Slater-type orbitals, multicenter overlap integrals, central and noncentral potentials, multicenter-multielectron integrals
Kaynak
Journal of Molecular Modeling
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
9
Sayı
5











