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 [MnF_6–iCl_i]^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.