Issue 7, 2000

Quasiclassical trajectory calculations of collisional energy transfer in propane systems

Abstract

Quasiclassical trajectory calculations of collisional energy transfer (CET) and rotational energy transfer from highly vibrationally excited propane to rare bath gases are reported. The calculations employed atom–atom pairwise-additive Lennard-Jones, Buckingham exponential and hard-sphere intermolecular potentials to examine the dependence of CET on the intermolecular potential and to establish a protocol for future work on larger alkane systems. The role of the torsional (internal) and molecular (external) rotors in the energy-transfer mechanism were investigated. Comparison of the results with our earlier work on ethane+neon systems (A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 1999, 1, 3467) suggests that the internal and external rotors play a significant role in the deactivation mechanism for highly vibrationally excited alkanes.

Article information

Article type
Paper
Submitted
06 Dec 1999
Accepted
27 Jan 2000
First published
09 Mar 2000

Phys. Chem. Chem. Phys., 2000,2, 1385-1392

Quasiclassical trajectory calculations of collisional energy transfer in propane systems

A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 2000, 2, 1385 DOI: 10.1039/A909614K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements