Markey, Bruce Ross
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
neighbourhood of, the reactive site. In particular cases energy minimizations in 200-300 variables
are performed. Hitherto, such detailed calculations
have not been reported.
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