Evaluation of two-center one- and two-electron integrals over slater type orbitals
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Dosyalar
Tarih
2006
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new functions closely related to the well-known incomplete gamma functions and these functions recursively evaluated. Special issues arising in the case of hybrid integrals were addressed, and the results were compared with the ones found in the literature. © 2006 SIOC, CAS, & Wiley-VCH Verlag GmbH & Co. KGaA.
Açıklama
Anahtar Kelimeler
Coulomb Integral, Elliptical Coordinate, Hybrid Integral, Overlap Integral, Slater Type Orbital
Kaynak
Chinese Journal of Chemistry
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
24
Sayı
5
