Analytical evaluation of multicenter integrals of12-1 with slater-type atomic orbitals. III. (2-2)-Type three-center integrals

Harris J. Silverstone, Kenneth G. Kay

Research output: Contribution to journalArticlepeer-review

Abstract

The three-center integral of 12-1, with each electron described by a two-center product of integer-n Slater-type orbitals, is evaluated analytically. The result, obtained via the Fourier-transform convolution theorem, is an infinite sum involving spherical harmonics for the internuclear angular coordinates and exponential integral and spherical Bessel-type functions for the internuclear distances. The two-center exchange integral is evaluated as a special case. All results given are for general values of the n, l, m, and ζ parameters of the Slater-type orbitals.

Original languageEnglish
Pages (from-to)4116-4125
Number of pages10
JournalJournal of Chemical Physics
Volume48
Issue number9
StatePublished - 1968
Externally publishedYes

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