The charge distribution in chromium(III) and iron(III) hexafluoride

Abstract

Semi-empirical molecular orbital calculations were performed for CrF 3− 6 and FeF 3− 6. The method of calculation is derived from the HF SCF equations using approximations appropriate to the highly ionic transition metal halides. The results of these calculations are shown to be in better agreement than previous semis-empirical calculations with X-ray emission line shifts and atom charges and populations estimated from these shifts.