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Unified treatment of two-center Coulomb and hybrid integrals with Slater-type orbitals using auxiliary functions

✍ Scribed by I.I. Guseinov; R.F. Yassen

Book ID
113258346
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
130 KB
Volume
339
Category
Article
ISSN
0166-1280

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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 lar

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## Abstract The strategy for the evaluation of two‐center overlap and Coulomb integrals is illustrated by using computer‐generated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, sin