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Computation of molecular integrals over Slater type orbitals I. Calculations of overlap integrals using recurrence relations

✍ Scribed by I.I. Guseinov; B.A. Mamedov


Book ID
114143045
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
91 KB
Volume
465
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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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu