Ab initiomolecular orbital calculations of transition metal complexes

All electron ab initio SCF-MO calculations in a better-than-minimal basis of the electronic structures of Mn(CO)5H, Mn(CO)5CH3, Mn(CO)5Cl and Mn(CO)5CN are reported. The nature of the bonding of the CO groups, and of the other ligand to the central metal atom is discussed, together with the effect of the substituent on the electronic structure of the carbonyl ligands. The calculated wavefunctions are used to discuss the low energy photoelectron spectra, and other experimental data on these molecules.