Ab initio and DFT studies on the structure and binding interaction of M+CO2 (M=Sc, Ti, …, Zn)

The geometry and binding interaction of M+CO2 (M are the first-row transition metals) have been studied by using ab initio and density functional methods. The ab initio binding energies have been corrected by the zero-point energy and the basis set superposition error. For all complexes under study, the linear structure is found to be the equilibrium structure. The static electronic energies were estimated and shown to be close to the calculated total binding energies. From Sc to Zn the distance R(M+–O1) decreases, and the binding energy has the opposite trend. M+CO2 has the same magnetic moment as M+.