Computation of multicenter overlap integrals with Slater-type orbitals using ??-ETOs

[ X ]

Tarih

2003

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

Multicenter overlap integrals appearing in the evaluation of multicenter-multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of Psi(alpha)-ETOs (alpha=1, 0, -1, -2, ...). The final results are expressed in terms of two-center overlap integrals between STOs. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of STOs.

Açıklama

Anahtar Kelimeler

Slater-type orbitals, multicenter overlap integrals, central and noncentral potentials, multicenter-multielectron integrals

Kaynak

Journal of Molecular Modeling

WoS Q Değeri

Q1

Scopus Q Değeri

Q2

Cilt

9

Sayı

5

Künye