Computation of three-center overlap integrals over noninteger n Slater type orbitals using ??-ETO
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Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific Publ Co Pte Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi alpha-ETO, alpha = 1.0,-1,-2....), the three-center overlap integrals over noninteger n STO (NISTO) appearing in the evaluation of multicenter-multielectron integrals of central and non-central interaction potentials are calculated. The final results are expressed in terms of one- or two-center overlap integrals between NISTO and integer n STO (ISTO). The formulas obtained are valid for arbitrary noninteger principal quantum numbers, screening parameters, and location of NSTO.
Açıklama
Anahtar Kelimeler
noninteger n Slater type orbitals, Psi(alpha)-exponential type orbitals, three-center overlap integrals, central and noncentral interaction potentials
Kaynak
Journal of Theoretical & Computational Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
N/A
Cilt
6
Sayı
3