Expansion formulae for two-center charge densities of integer and noninteger n generalized exponential type orbitals applied to evaluation of multicenter multielectron integrals

[ X ]

Tarih

2010

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

Künye