A classical trajectory calculation of average energy transfer parameters for the CH3OO+Ar system

Whyte, Andrew R. and Gilbert, Robert G. (1989) A classical trajectory calculation of average energy transfer parameters for the CH3OO+Ar system. Australian Journal of Chemistry, 42 8: 1227-1234.


Author Whyte, Andrew R.
Gilbert, Robert G.
Title A classical trajectory calculation of average energy transfer parameters for the CH3OO+Ar system
Formatted title A classical trajectory calculation of average energy transfer parameters for the CH3OO+Ar system
Journal name Australian Journal of Chemistry   Check publisher's open access policy
ISSN 0004-9425
1445-0038
Publication date 1989
Sub-type Article (original research)
Volume 42
Issue 8
Start page 1227
End page 1234
Total pages 8
Place of publication Collingwood, VIC, Australia
Publisher C S I R O Publishing
Language eng
Formatted abstract A newly developed method is used to calculate the average energy transferred in collisions between a highly vibrationally excited methylperoxy radical and argon bath gas. The method involves modelling the process through classical trajectory simulations with accurate intra- and inter-molecular potentials. These calculations show that the root-mean-squared internal energy transferred per collision is c. 275 cm-1 for 300 ≤ T/K ≤ 600 (the CH302 internal energy being 104 cm-1, the dissociation threshold), while the same quantity for rotational energy is c. 290 cm-l. These results make it possible for rate data obtained by other workers for the reaction CH3O2+M ↔ CH3+02+M over limited pressure and temperature ranges to be used to predict reliably the appropriate rate coefficients at any temperature and pressure.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Centre for Nutrition and Food Sciences Publications
 
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