Abstract
We present here the results of quasiclassical trajectory calculations for H + H2 collisions. Our emphasis is to examine the dependence of the energy transfer, dissociation, and atom-exchange processes on the initial internal state of the H2 molecule, including states of high internal energy. For these high-energy states the transition probabilities are large and the concern with zero point energy is minimized; these conditions help justify our use of quasi-classical trajectories for the dynamical calculations. In the present study we use an accurate potential energy surface1-3 so that the calculations are more realistic than is possible for other systems for which the uncertainties in the potential energy surface are much greater.
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Blais, N.C., Truhlar, D.G. (1981). Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H2 on an Accurate Ab Initio Potential Energy Surface. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_18
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DOI: https://doi.org/10.1007/978-1-4757-1735-8_18
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