Analytic evaluation of three-electron atomic integrals with Slater wave functions

Frank E. Harris
Phys. Rev. A 55, 1820 – Published 1 March 1997
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Abstract

The formulas of Fromm and Hill and of Remiddi, for the three-electron correlated atomic integral using Slater-type atomic orbitals, are shown to be equivalent in their common region of applicability. The demonstration required the derivation of an identity connecting dilogarithm functions which is either new or not widely known. It is then shown how to modify the more general of these formulas (that of Fromm and Hill) to eliminate the necessity of branch tracking in the complex plane and thereby to achieve a straightforwardly computable formalism. By obtaining a formal cancellation of the individual-term singularities in the Fromm-Hill formula, problems of numerical instability are also avoided. The work is validated with a computer program and sample calculations.

    DOI:https://doi.org/10.1103/PhysRevA.55.1820

    ©1997 American Physical Society

    Authors & Affiliations

    Frank E. Harris

    • Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
    • and Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida,

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    Issue

    Vol. 55, Iss. 3 — March 1997

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