ISSN:
1432-2234
Keywords:
Key words: Multipole moments
;
Slater-type orbitals
;
Overlap integrals
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000165
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