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Metal coordination compounds, force field

Mass-polarization, 54 Mass-velocity correction, in relativistic methods, 209, 211 Matrix element, 55, 103 McLean-Chandler basis sets, 160 Mean field approximation, 64 Metal coordination compounds, force field, 36 Metropolis sampling, in Monte Carlo techniques, 376... [Pg.221]

MOMEC is a force field for describing transition metal coordination compounds. It was originally parameterized to use four valence terms, but not an electrostatic term. The metal-ligand interactions consist of a bond-stretch term only. The coordination sphere is maintained by nonbond interactions between ligands. MOMEC generally works reasonably well for octahedrally coordinated compounds. [Pg.55]


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See also in sourсe #XX -- [ Pg.36 ]




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