THEORETICAL-STUDY ON COORDINATION OF CO2 TO 3RD-ROW METAL ATOMS (CA-MN, CU, ZN)

Restricted Hartree-Fock, configuration interaction and perturbation ca lculations were performed to establish the bond strengths, the stable geometries, and the electron distributions of the MCO(2) molecules whe re M = Ca - Mn, Cu, Zn. All the MCO(2) 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 stat es, 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.