1. Time-dependent quantum mechanical wave packet study of the He+H2+(v,j)→HeH++H reaction.
- Author
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Panda, Aditya Narayan and Sathyamurthy, N.
- Subjects
- *
QUANTUM theory , *WAVE packets , *POTENTIAL energy surfaces , *QUANTUM chemistry , *PHYSICAL & theoretical chemistry , *ANGULAR momentum (Mechanics) - Abstract
A detailed three-dimensional time-dependent quantum dynamical study of the He+H2+(v=0–3,j=0)→HeH++H reaction is reported for different vibrational v states of H2+ in its ground rotational (j=0) state over a range of translational Etrans 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. © 2005 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Published
- 2005
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