Lattice relaxation in molecular crystal packing calculations

Markey, Bruce Ross

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Lattice relaxation in molecular crystal packing calculations

Date

1979

Authors

Markey, Bruce Ross

Abstract

A detailed computational study of the role of lattice constraints in the reactivity of certain hydrocarbon molecular crystals is reported. The method of computation, which is based on the technique of atom-atom potentials, enables the investigation of the optimum packing at, and in the neighbourhood of, the reactive site. In particular cases energy minimizations in 200-300 variables are performed. Hitherto, such detailed calculations have not been reported.