Evaluation of two- and three-center overlap integrals over complete orthonormal sets of ??-ETOs using their addition theorems

[ X ]

Tarih

2005

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

Künye