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Semi-asymptotic evaluation of certain three-center two-electron integrals

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Abstract

Two-electron repulsion integrals between a two-center charge distribution and a charge distribution about a third center, which do not appreciably interpenetrate, are shown to be given to useful accuracy by numerical differentiation of certain three-center one-electron integrals. This method also may be used to evaluate integrals of this type for which the Mulliken or Sklar approximations are inapplicable.

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References

  1. See, for example: Harris, F. E., Michels, H. H.: In: Advances in chemical Physics, Vol. XIII, edited by I. Prigogine, p. 205. New York: Interscience Publishers 1967.

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  2. Mulliken, R. S.: J. Chim. physique 46, 497 (1949).

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  3. Sklar, A. L.: J. chem. Physics 7, 984 (1939).

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Author notes

  1. David M. Vaught

    Present address: Chemistry Department, Memphis State University, Memphis, Tennessee

Authors and Affiliations

  1. Department of Chemistry, Purdue University, 47907, Lafayette, Indiana, USA

    James W. Richardson & David M. Vaught

Authors
  1. James W. Richardson
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  2. David M. Vaught
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Supported by Contract SD-102 with the Advanced Research Projects Agency.

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Richardson, J.W., Vaught, D.M. Semi-asymptotic evaluation of certain three-center two-electron integrals. Theoret. Chim. Acta 20, 394–398 (1971). https://doi.org/10.1007/BF00527195

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  • DOI: https://doi.org/10.1007/BF00527195

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