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, doi: 10.1039/b109074g. Attached Files Name Description MIMEType Size Downloads lim-quasiclassicaltrajectory-2002.pdf Author's post-print application/pdf 263.82KB 497 Title Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model Author(s) Linhananta, Apichart Lim, Kieran orcid.org/0000-0001-5355-8030 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 DOI 10.1039/b109074g 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 Free to Read? Yes Persistent URL http://hdl.handle.net/10536/DRO/DU:30001694 Document type: Journal Article Collections: Faculty of Arts and Education Faculty of Science, Engineering and Built Environment School of Biological and Chemical Sciences Higher Education Research Group Open Access Collection Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. 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. Versions Version Filter Type Mon, 02 Feb 2009, 14:29:59 EST Thu, 16 Apr 2009, 09:05:54 EST Thu, 16 Apr 2009, 09:55:36 EST Wed, 06 May 2009, 12:49:42 EST Wed, 06 May 2009, 12:51:21 EST Mon, 15 Jun 2009, 11:16:11 EST Mon, 04 Dec 2017, 13:32:02 EST Fri, 07 Sep 2018, 13:05:51 EST Filtered Full Citation counts:   Cited 13 times in TR Web of Science Cited 10 times in Scopus Search Google Scholar Access Statistics: 1133 Abstract Views, 497 File Downloads  -  Detailed Statistics Created: Mon, 07 Jul 2008, 08:04:06 EST