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Time-dependent quantum mechanical wave packet study of the He+H2+(v,j)→HeH++H reaction.
- Source :
-
Journal of Chemical Physics . 2/1/2005, Vol. 122 Issue 5, p054304. 7p. 1 Chart, 7 Graphs. - Publication Year :
- 2005
-
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]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 122
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 16009227
- Full Text :
- https://doi.org/10.1063/1.1839866