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Quasiclassical trajectory study of collisional energy transfer in toluene systems. II. Helium bath gas: energy and temperature dependences, and angular momentum transfer
The collisional deactivation of highly vibrationally excited toluene-d(0) and toluene-d(8) by helium bath gas has been investigated using quasiclassical trajectory simulations. Collisional energy transfer was found to increase with initial toluene internal energy, in agreement with the experiments of Toselli and Barker [J. Chem. Phys. 97, 1809 (1992), and references therein]. The temperature dependence of (Delta E(2))(1/2) is predicted to be T-(0.44+/-0.10)in agreement with the experiments of Heymann, Hippler, and Tree [J. Chem. Phys. 80, 1853 (1984)]. Toluene is found to have no net angular-momentum (rotational-energy) transfer to helium bath gas, although [Delta J(2)](1/2) has a temperature dependence of T-(0.31+/-0.07). Re-evaluation of earlier calculations [''Paper I:'' Lim, J. Chem. Phys. 100, 7385 (1994)] found that rotational energy transfer could be induced by increasing the mass of the collider, or by increasing the strength of the intermolecular interaction: in these cases, angular-momentum transfer depended on the initial excitation energy. In all cases, the final rotational distributions remained Boltzmann.
History
Journal
Journal of Chemical PhysicsVolume
101Issue
10Pagination
8756 - 8767Publisher
A I P PublishingLocation
Melville, N.Y.Publisher DOI
ISSN
1089-7690Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
1994, American Institute of PhysicsUsage metrics
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collisional energy transfer (CET)molecular dynamics (MD)quasiclassical trajectory (QCT)argon; Arpseudo-helium (4Ar) bath gasrotational energy transfer (RET)RODIANangular momentumenergy transfertrajectory modelsintermolecular forcesScience & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsHIGHLY EXCITED MOLECULESRANDOM-WALK MODELPOLYATOMIC-MOLECULESDEACTIVATIONAZULENERELAXATIONARNEHE
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