Analytical evaluation of multicenter integrals of r12-1 with slater-type atomic orbitals VI. Asymptotic expansions for large internuclear distances

Kenneth G. Kay; Harris J. Silverstone

doi:10.1063/1.1673933

Analytical evaluation of multicenter integrals of r₁₂-1 with slater-type atomic orbitals VI. Asymptotic expansions for large internuclear distances

Kenneth G. Kay, Harris J. Silverstone

Johns Hopkins University

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Asymptotic expansions valid for large internuclear distances are derived for the four-center integral of r₁₂^-1 with Slater-type atomic orbitals. In certain cases, the dominant part of the complete expansion is a multipole-moment-type expansion. The asymptotic formulas are simpler than the convergent formulas given previously, but some are not directly applicable when certain combinations of orbital exponents vanish.

Original language	English
Pages (from-to)	4269-4285
Number of pages	17
Journal	Journal of Chemical Physics
Volume	53
Issue number	11
DOIs	https://doi.org/10.1063/1.1673933
State	Published - 1970
Externally published	Yes

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title = "Analytical evaluation of multicenter integrals of r12-1 with slater-type atomic orbitals VI. Asymptotic expansions for large internuclear distances",

abstract = "Asymptotic expansions valid for large internuclear distances are derived for the four-center integral of r12-1 with Slater-type atomic orbitals. In certain cases, the dominant part of the complete expansion is a multipole-moment-type expansion. The asymptotic formulas are simpler than the convergent formulas given previously, but some are not directly applicable when certain combinations of orbital exponents vanish.",

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AB - Asymptotic expansions valid for large internuclear distances are derived for the four-center integral of r12-1 with Slater-type atomic orbitals. In certain cases, the dominant part of the complete expansion is a multipole-moment-type expansion. The asymptotic formulas are simpler than the convergent formulas given previously, but some are not directly applicable when certain combinations of orbital exponents vanish.

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Analytical evaluation of multicenter integrals of r₁₂-1 with slater-type atomic orbitals VI. Asymptotic expansions for large internuclear distances

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