Issue 4, 2002

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

Abstract

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.

Article information

Article type
Paper
Submitted
08 Oct 2001
Accepted
27 Nov 2001
First published
16 Jan 2002

Phys. Chem. Chem. Phys., 2002,4, 577-585

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

A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 2002, 4, 577 DOI: 10.1039/B109074G

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