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  • Title: Time-dependent quantum mechanical wave packet study of the He+H(2) (+)(v,j)-->HeH(+)+H reaction.
    Author: Panda AN, Sathyamurthy N.
    Journal: J Chem Phys; 2005 Feb 01; 122(5):54304. PubMed ID: 15740319.
    Abstract:
    A detailed three-dimensional time-dependent quantum dynamical study of the He+H(2) (+)(v=0-3,j=0)-->HeH(+)+H reaction is reported for different vibrational v states of H(2) (+) in its ground rotational (j=0) state over a range of translational E(trans) energies on an accurate ab initio potential energy surface published by Palmieri et al. Plots of reaction probability as a function of total energy E reveal a large number of oscillations indicating the presence of a number of reactive scattering resonances. When averaged over total angular momentum J, some of the oscillations survive, indicating that they may be amenable to experimental observation. A comparison of our present results with our earlier results on the McLaughlin-Thompson-Joseph-Sathyamurthy surface and the experimental results from different research groups reveal a good deal of agreement as well as some discrepancies between theory and experiment at the level of state-selected gas phase dynamics.
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