Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene

Lenzer, Thomas, Luther, Klaus, Troe, Jurgen, Gilbert, Robert G. and Lim, Kieran F. (1995) Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene. Journal of Chemical Physics, 103 2: 626-641. doi:10.1063/1.470096

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Author Lenzer, Thomas
Luther, Klaus
Troe, Jurgen
Gilbert, Robert G.
Lim, Kieran F.
Title Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 1995-07-01
Sub-type Article (original research)
DOI 10.1063/1.470096
Open Access Status File (Publisher version)
Volume 103
Issue 2
Start page 626
End page 641
Total pages 16
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Abstract Quasiclassical trajectory calculations of the energy transfer of highly vibrationally excited benzene and hexafluorobenzene (HFB) molecules colliding with helium, argon and xenon have been performed. Deactivation is found to be more efficient for HFB in accord with experiment. This effect is due to the greater number of low frequency vibrational modes in HFB. A correlation between the energy transfer parameters and the properties of the intramolecular potential is found. For benzene and HFB, average energies transferred per collision in the given energy range increase with energy. Besides weak collisions, more efficient "supercollisions" are also observed for all substrate-bath gas pairs. The histograms for vibrational energy transfer can be fitted by biexponential transition probabilities. Rotational energy transfer reveals similar trends for benzene and HFB. Cooling of rotationally hot ensembles is very efficient for both molecules. During the deactivation, the initially thermal rotational distribution heats up more strongly for argon or xenon as a collider, than for helium, leading to a quasi-steady-state in rotational energy after only a few collisions.
Keyword Anisotropic intermolecular potentials
Halogenated aromatic-molecules
Vibrational force-field
Laser flash-photolysis
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Centre for Nutrition and Food Sciences Publications
 
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Created: Tue, 08 Mar 2011, 01:49:44 EST