The a priori calculation of collisional energy transfer in highly vibrationally excited molecules: The biased random walk model

Lim, Kieran F. and Gilbert, Robert G. (1986) The a priori calculation of collisional energy transfer in highly vibrationally excited molecules: The biased random walk model. Journal of Chemical Physics, 84 11: 6129-6140. doi:10.1063/1.450754

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Author Lim, Kieran F.
Gilbert, Robert G.
Title The a priori calculation of collisional energy transfer in highly vibrationally excited molecules: The biased random walk model
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1089-7690
Publication date 1986-06
Sub-type Article (original research)
DOI 10.1063/1.450754
Open Access Status File (Publisher version)
Volume 84
Issue 11
Start page 6129
End page 6140
Total pages 12
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Abstract An a priori calculation of collisional energy transfer has been carried out, based on an extension of Gilbert's "biased random walk" model [J. Chem. Phys. 80, 5501 (1984)]. The model assumes that energy migration during the collision is random except for certain physical and statistical constraints. It is shown that the probability of energy transfer can be obtained accurately from a relatively small number (10-50) of trajectories using a Smoluchowski equation and generalized Langevin equation approach. Calculations for the azulene/argon system, employing realistic inter- and intramolecular potentials, show excellent agreement with the experimental results of Rossi, Pladziewicz, and Barker [J. Chem. Phys. 78,6695 (1983)] and Hippler, Lindemann, and Troe [J. Chem. Phys. 83, 3906 (1985)]. This suggests that the extended model may be reliably and economically used to calculate appropriate energy transfer quantities. Moreover, a number of general trends seen in experimental results can be rationalized with the model.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Centre for Nutrition and Food Sciences Publications
 
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