Analysis of a configuration interaction calculation for a charge transfer transition in MnO₄^-

Abstract

An analysis of the electron density distribution in the excited 1 ¹ T ₂ state of the permanganate ion is presented. Based upon a configuration inter-action calculation, it is shown how the charge transfer excitations lead to transfer of density from the ligands to the central atom by diagonal density matrix elements and how density is moved in the opposite direction by the off-diagonal terms, leaving the atomic charges relatively unchanged. There is, however, a large internal redistribution of the 3d electrons. Only a few of the configurations turn out to be very important.