Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals

被引：0

作者：

I. I. Guseinov

B. A. Mamedov

M. Orbay

机构：

[1] Department of Physics,

[2] Faculty of Arts and Sciences,undefined

[3] Onsekiz Mart University,undefined

[4] Çanakkale,undefined

[5] Turkey,undefined

[6] Department of Physics,undefined

[7] Faculty of Education,undefined

[8] Ondokuz Mayis University,undefined

[9] Amasya,undefined

[10] Turkey,undefined

来源：

Theoretical Chemistry Accounts | 2000年 / 104卷

关键词：

Key words: Multipole moments; Slater-type orbitals; Overlap integrals;

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摘要：

By the use of translation formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a new origin, three-center electric and magnetic multipole moment integrals are expressed in terms of two-center multipole moment integrals for the evaluation of which closed analytical formulas are used. The convergence of the series is tested by calculating concrete cases. Computer results with an accuracy of 10−7 are obtained for 2ν– pole electric and magnetic multipole moment integrals for 1≤ν≤5 and for arbitrary values of screening constants of atomic orbitals and internuclear distances.

引用

页码：407 / 410

页数：3