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

被引:9
作者
Guseinov, II [1 ]
Mamedov, BA
Orbay, M
机构
[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey
[2] Ondokuz Mayis Univ, Fac Educ, Dept Phys, Amasya, Turkey
关键词
multipole moments; Slater-type orbitals; overlap integrals;
D O I
10.1007/s002140000165
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
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 2(v) pole electric and magnetic multipole moment integrals for 1 less than or equal to v less than or equal to 5 and for arbitrary values of screening constants of atomic orbitals and internuclear distances.
引用
收藏
页码:407 / 410
页数:4
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