Expansion formulae for two-center integer and noninteger n STO charge densities and their use in evaluation of multi-center integrals

[ X ]

Tarih

2007

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

Using complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs, alpha =1, 0, -1, -2, ...) introduced by the author, the series expansion formulae are derived for the two-center integer and noninteger n STO (ISTO and NISTO) charge densities in terms of integer n STOs at a third center. The expansion coefficients occurring in these relations are presented through the two-center overlap integrals between STOs with integer and noninteger principal quantum numbers. The general formulae obtained for the STO charge densities are utilized for the evaluation of two-center Coulomb and hybrid integrals of NISTOs appearing in the Hartee-Fock-Roothaan approximation. The final results are expressed in terms of both the overlap integrals and the one-center basic integrals over integer n STOs. It should be noted that the result for the multi-center multielectron integrals with two-center noninteger n STO charge densities presented in this paper were not appeared in our past publications.

Açıklama

Anahtar Kelimeler

Slater type orbitals, noninteger principal quantum numbers, charge densities, multi-center integrals

Kaynak

Journal of Mathematical Chemistry

WoS Q Değeri

Q2

Scopus Q Değeri

Q2

Cilt

42

Sayı

3

Künye