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

被引：0
|
作者：
Israfil Guseinov
Ramazan Aydın
Bahtiyar Mamedov
机构：
[1] Onsekiz Mart University,Department of Physics, Faculty of Arts and Sciences
[2] Gaziosmanpaşa University,Department of Physics, Faculty of Arts and Sciences
[3] Baku State University,Faculty of Physics
来源：
Journal of Molecular Modeling | 2003年 / 9卷
关键词：
Slater-type orbitals; Multicenter overlap integrals; Central and noncentral potentials; Multicenter–multielectron integrals;
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学科分类号：
摘要：
Multicenter overlap integrals appearing in the evaluation of multicenter–multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of Ψα-ETOs (α=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.
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页码：325 / 328
页数：3
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