Theoretical Studies of Overtone-Induced Chemical Reactions
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Overtone-induced chemical reactions are studied theoretically via a combination of classical trajectories and nonlinear resonance analysis. The examples discussed are 1) a model unimolecular isomerization (akin to the HCN → HNC reaction) subsequent to a CH bond excitation, 2) the dissociation of hydrogen peroxide to hydroxyl radicals after an OH bond excitation and 3) the model dissociation of a bond remote from an initial excitation site, as influenced by an intervening metal atom “blocker”. In all these examples, emphasis is given to the mechanism, time scales and possible “nonstatistical” character of the energy flow to the reaction site.
KeywordsEnergy Flow Classical Trajectory Transition State Theory Fermi Resonance Morse Oscillator
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