Evaluation of two- and three-center overlap integrals over complete orthonormal sets of ??-ETOs using their addition theorems
[ X ]
Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
With the help of addition theorems for complete orthonormal sets of Psi(alpha)-ETOs in momentum space (alpha = 1,0,-1,-2,...) introduced by the author, the general expansion formulas are established for the two- and three-center overlap integrals occurring when Hartree-Fock-Roothaan and explicitly correlated methods, respectively, are employed. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of Psi(alpha)supercript stop-ETOs.
Açıklama
Anahtar Kelimeler
complete orthonormal sets of exponential-type orbitals, addition theorems, momentum space, overlap integrals
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
38
Sayı
4











