<i>Ab initio</i>molecular orbital calculations of transition metal complexes

Abstract

All electron ab initio SCF-MO calculations in a better-than-minimal basis of the electronic structure of Ni(CO)4 and Cr(CO)6 are reported. The results are compared with the measured ionization potentials, force constants and dissociation energies of these molecules, and with the electronic structures calculated by a number of semi-empirical schemes.