Local regularity and non-recrossing path in transition state—a new strategy in chemical reaction theories
作者： T Komatsuzaki , R.S Berry
DOI: 10.1016/S0166-1280(00)00402-4
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摘要: Abstract We analyze local regularities in the regions of transition states a 6-atom Lennard-Jones cluster to demonstrate how one can choose non-recrossing reaction path phase space along which transmission coefficient for classical is unity from threshold up moderately high energy, above state chaotic, and picture nonlinear, full-phase-space character dividing hypersurface by projecting it into spaces only few dimensions. These overcome long-standing ambiguities chemical theories, recrossing problem, energies, make theory more generalized, applicable even cases apparent recrossings spoil conventional theory.
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