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Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals

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ETO Multicenter Molecular Integrals

Abstract

Convenient formulas are derived for molecular two-center Coulomb, hybrid and three- and four-center electron-repulsion integrals by use of the Neumann expansion for the inverse distance 1 in the elliptical coordinates which occur in linear-combination-of-r12 atomic orbitals calculations with Slater-type orbitals (STD’s). The final results are expressed in terms of the well-known auxiliary functions qk(P,μ). The convergence of the series is tested by calculating concrete cases.

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Author information

Authors and Affiliations

  1. Physical Faculty, Azerbaijan State University, 23 Lumumba Street, Baku, USSR

    I. I. Guseinov

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  1. I. I. Guseinov
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Editor information

Editors and Affiliations

  1. Institute for Molecular Computations, Florida A&M University, Tallahassee, Florida, USA

    Charles A. Weatherford

  2. Physics Department, Florida A&M University, Tallahassee, Florida, USA

    Herbert W. Jones

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© 1982 D. Reidel Publishing Company, Dordrecht, Holland

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Guseinov, I.I. (1982). Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals. In: Weatherford, C.A., Jones, H.W. (eds) ETO Multicenter Molecular Integrals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7921-5_16

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  • DOI: https://doi.org/10.1007/978-94-009-7921-5_16

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-7923-9

  • Online ISBN: 978-94-009-7921-5

  • eBook Packages: Springer Book Archive

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