Expansion formulae for two-center charge densities of integer and noninteger n generalized exponential type orbitals applied to evaluation of multicenter multielectron integrals
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Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The series expansion formulae in terms of complete orthonormal sets of I (alpha) -exponential type orbitals introduced by the author are derived for the two-center charge densities of integer and noninteger n generalized exponential functions. The expansion coefficients arising in these relations are the multicenter overlap integrals of three I (alpha) -functions. The charge density expansion formulae obtained are utilized for the evaluation of multicenter multielectron integrals appearing in the Hartree-Fock-Roothaan and explicitly correlated theories when the generalized exponential type orbitals are employed as basis functions.
Açıklama
Anahtar Kelimeler
Generalized exponential functions, Psi(alpha)-Exponential type orbitals, Charge densities, Multicenter multielectron integrals
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
47
Sayı
1











