Theoretical study on coordination of CO2 to third row metal atoms (CaMn, Cu, Zn)

Restricted Hartree-Fock, configuration interaction and perturbation calculations were performed to establish the bond strengths, the stable geometries, and the electron distributions of the MCO2 molecules where M CaMn, Cu, Zn. All the MCO2 molecules except the CuCO2 and ZnCO2 are shown to be stable with respect to dissociation. The ground states have maximum spin electron configurations. Other high-spin states, which only differ from the ground states by electron permutations within the nonbonding d subshell, are very close to the ground state. The spin populations show a transfer of one metal valence electron to the CO2 group, which is essentially localized at the carbon atom.