Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 2, Issue 7, Pages 1385-1392Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/a909614k
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available