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Computation of overlap integrals over Slater-type orbitals using auxiliary functions

✍ Scribed by I. I. Guseinov; A. Özmen; Ü. Atav; H. Yüksel

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
153 KB
Volume
67
Category
Article
ISSN
0020-7608

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✦ Synopsis

Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A and B . These formulas are especially k k useful for the calculation of overlap integrals for large quantum numbers. Accuracy of the computer results is satisfactory for the values of quantum numbers up to 50 and for the arbitrary values of screening constants of atomic orbitals and internuclear distances.

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