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Evaluation of Two- and Three-center Overlap Integrals Over Complete Orthonormal Sets of Ψα-ETOs using their Addition Theorems

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Abstract

With the help of addition theorems for complete orthonormal sets of Ψα-ETOs in momentum space (α = 1,0,−1,−2,...) introduced by the author, the general expansion formulas are established for the two- and three-center overlap integrals occurring when Hartree-Fock–Roothaan and explicitly correlated methods, respectively, are employed. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of Ψα-ETOs.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey

    I. I. Guseinov

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  1. I. I. Guseinov
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Correspondence to I. I. Guseinov.

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Guseinov, I.I. Evaluation of Two- and Three-center Overlap Integrals Over Complete Orthonormal Sets of Ψα-ETOs using their Addition Theorems. J Math Chem 38, 489–493 (2005). https://doi.org/10.1007/s10910-004-6902-y

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  • DOI: https://doi.org/10.1007/s10910-004-6902-y

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