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Issue 12, 1980
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A non-empirical appraisal of the angular-overlap model for transition-metal complexes

Abstract

Non-empirical SCF molecular-orbital calculations of the d-orbital energies in the complexes [MnF6–iCli]k(i= 1–6) and distorted [MnF6]k(k= 2 or 4) have been made within a valence-electron approximation. These energies have been shown to be accurately modelled by a one-electron angular-overlap Hamiltonian. The angular-overlap parameters for Cl and F have a relationship which is similar to that determined from experiment for some chromium(III) complexes.

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Article information


J. Chem. Soc., Dalton Trans., 1980, 2395-2400
Article type
Paper

A non-empirical appraisal of the angular-overlap model for transition-metal complexes

J. Tennyson and J. N. Murell, J. Chem. Soc., Dalton Trans., 1980, 2395
DOI: 10.1039/DT9800002395

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