THEORETICAL-STUDY OF THE BONDING OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL POSITIVE-IONS TO METHYLENE

The geometries of the molecules formed by the interaction of the first- and second-row transition-metal cations with methylene are optimized at the modified coupled-pair functional (MCPF) level of theory using large Gaussian basis sets, and their dissociation energies are computed employing both the MCPF and internally contracted averaged coupled-pair functional (ICACPF) methods. The computed binding energies are generally in good agreement with the available experimental results, although the calculations indicate that the experimental values for ScCH2+, TiCH2+, and NbCH2+ are probably too large. The nature of the bonding in each case and trends in the bonding patterns across the transition-metal rows are discussed.