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 transiti on metals) have been studied by using ab initio and density functional meth ods. The ab initio binding energies have been corrected by the zero-point e nergy 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+-O-1) decreases, and the binding energy has the opposite trend. M+CO2 has the same magnetic mom ent as M+. (C) 1999 Elsevier Science B.V. All rights reserved.