Mahapatra, S. ; Sathyamurthy, N. (1996) Collinear (He,HD+) and (He,DH+) collisions: transition state resonances and dynamics by time-dependent quantal wave packet approach Journal of Chemical Physics, 105 (24). pp. 10934-10944. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v105/i24/p109...
Related URL: http://dx.doi.org/10.1063/1.472863
Abstract
We examine the possibility of existence of dynamical resonances in collinear (He,HD+) and (He,DH+) collisions by analyzing their respective transition state spectra on the McLaughlin[Thompson-Joseph-Sathyamurthy potential energy surface (PES). The spectra are computed by Fourier transforming the temporal autocorrelation function, C(t), of the initial wave packet. Some of the well resolved resonances are analyzed by computing their eigenfunctions and lifetimes. The vibrational state (v)-selected energy resolved reaction probabilities (PRv(E)) for collinear (He,HD+) and (He,DH+) collisions are also calculated on the same PES by computing the reactive flux in the product channel. The PRv(E) values for HeHD+ show a characteristic staircase[like structure that can be related to threshold resonances. The PRv(E) values for HeDH+ on the other hand, are highly oscillatory, in keeping with the densely packed transition state spectrum.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Hydrogen Molecules; Deuteration; Helium; Potential Energy Surfaces; Molecule-molecule Collision; Autocorrelation; Wave Packets; Lifetime; Vibrational States; Time Dependence |
| ID Code: | 43915 |
| Deposited On: | 17 Jun 2011 13:03 |
| Last Modified: | 17 Jun 2011 13:03 |
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