Abstract

Recent advances in computational quantum chemistry are making it increasingly feasible to determine the minimum-energy paths for polyatomic reaction processes. (This is the steepest descent path, in mass-weighted Cartesian coordinates, through a transition state from reactants to products). This paper reviews a methodology for basing a reaction dynamics on such a reaction path (plus harmonic fluctuations about it). Some of the applications of the approach are discussed, as well as its generalizations and extensions. 3 figures.

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