Mg+ligand binding energies

NASA Ames Research Center, Moffett Field, CA 94035, USA
Chemical Physics Letters (Impact Factor: 1.9). 06/1991; 181(s 2–3):129–133. DOI: 10.1016/0009-2614(91)90344-9


Ab initio calculations are used to optimize the structures and determine the binding energies of Mg+ to a series of ligands. Mg+ bonds electrostatically with benzene, acetone, H2, CO, and NH3 and a self-consistent-field treatment gives a good description of the bonding. The bonding in MgCN+ and MgCH+3 is largely covalent and a correlated treatment is required.

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