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Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model

Linhananta, Apichart and Lim, Kieran 2002, Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model, Physical chemistry chemical physics, vol. 4, no. 4, pp. 577-585.

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Title Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model
Author(s) Linhananta, Apichart
Lim, Kieran
Journal name Physical chemistry chemical physics
Volume number 4
Issue number 4
Start page 577
End page 585
Publisher Royal Society of Chemistry (RSC Publishing)
Place of publication London
Publication date 2002
ISSN 1463-9076
1463-9084
Summary 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.
Notes Reproduced by permission of the Royal Society of Chemistry
Language eng
Field of Research 030703 Reaction Kinetics and Dynamics
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2002, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30001694

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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.