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Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model
Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited propane + rare gas systems are reported. This work extends our hard-sphere model (A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 2000, 2, 1385) to examine the variation of the internal energy during collisions with a rare bath gas. This was accomplished by recording the vibrational and rotational energy of propane after each atom–atom encounter during trajectory simulations of propane + rare gas systems. This provides detailed information of the energy flow during a collision. It was found that collisions with small number of encounters transfer energy efficiently, whereas those with many encounters do not. Detailed analyses reveal that the former collisions arise from trajectories with high initial impact parameter, whereas the latter have small initial impact parameter. The reason behind this is the dependence of collision energy transfer (CET) of large polyatomic molecules on their shape. This is connected to the well-known role of rotational energy transfer (RET) as a gateway for CET.
History
Journal
Physical chemistry chemical physicsVolume
4Issue
4Pagination
577 - 585Publisher
Royal Society of Chemistry (RSC Publishing)Location
LondonPublisher DOI
ISSN
1463-9076eISSN
1463-9084Language
engNotes
Reproduced by permission of the Royal Society of ChemistryPublication classification
C1 Refereed article in a scholarly journal; C Journal articleCopyright notice
2002, Royal Society of ChemistryUsage metrics
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Science & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsHIGHLY EXCITED MOLECULESTHERMAL UNIMOLECULAR REACTIONSANGULAR-MOMENTUM CONSERVATIONFALL-OFF RANGERATE CONSTANTSPOLYATOMIC-MOLECULESVIBRATIONAL-ENERGYDYNAMICS SIMULATIONTEMPERATURE-DEPENDENCESO2-AR COLLISIONSclassical trajectory (CT) collisional energy transfer (CET) propane; C3H8 methyl; CH3 quasiclassical trajectory (QCT) journal molecular dynamics (MD) rotational energy transfer (RET) vibrational energ
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