The calculation of two-electron properties from multiple-scattering Xα wavefunctions

Michael Cook,Martin Karplus

Chemical Physics Letters（1981）SCI 4区

Department of Chemistry

被引用19|浏览3

摘要

A method for calculating two-electron properties from MS Xα wavefunctions is described. Results are presented for Coulomb and exchange integrals of ozone; the Xα integrals are insensitive to the choice of MS Xα parameters, and agree well with Hartiee-Fock values. The use of the method in calculating multiplet splittings is illustrated for ozone.

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关键词

Low-Energy Electrons

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