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Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H2 on an Accurate Ab Initio Potential Energy Surface

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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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Author information

Authors and Affiliations

  1. Los Alamos Scientific Laboratory, University of California, Los Alamos, NM, 87545, USA

    Normand C. Blais

  2. Department of Chemistry, University of Minnesota, Minneapolis, MN, 55455, USA

    Donald G. Truhlar

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  1. Normand C. Blais
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  2. Donald G. Truhlar
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Editors and Affiliations

  1. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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© 1981 Springer Science+Business Media New York

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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

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-1737-2

  • Online ISBN: 978-1-4757-1735-8

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