Molecular orbital calculations on copper chloride complexes

P. Ros, G.C.A. Schuit

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Abstract

The M.O. calcn. is of the Wolfsberg-Helmholtz type. However, in contrast to the usual empirical detn. of the H11 integrals, these integrals are computed from the wave functions of the free ions. The calcn. is performed on Cu in a tetrahedral, sq. planar and octahedral environment of Cl, the results being compared subsequently. [on SciFinder (R)]
Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalTheoretica Chimica Acta
Volume4
Issue number1
DOIs
Publication statusPublished - 1966

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