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Non-RRKM effects in dissociation of ozone: Analytical treatment

Kryvohuz, M. and Marcus, R. A. (2010) Non-RRKM effects in dissociation of ozone: Analytical treatment. In: International Chemical Congress of Pacific Basin Societies (Pacifichem 2010), December 15-20, 2010, Honolulu, HI. http://resolver.caltech.edu/CaltechAUTHORS:20120815-130733634

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Abstract

Previous studies have shown that the unusual mass-independent isotope effect in ozone formation can be explained by assuming some non-RRKM behavior of energetic ozone mols. [1]. We propose a classical theory to describe the non- RRKM effects in activated triat. mols., such as ozone, which are caused by Coriolis coupling between rotations and vibrations. The Coriolis coupling is shown to result in an effective diffusive energy exchange between the rotational and vibrational degrees of freedom. A stochastic differential equation is obtained for the K-component of the rotational angular momentum that governs the diffusion. The obtained diffusion equation is solved anal. to produce such results as the rate of intramol. vibrational-rotational energy transfer, the rate of self-dissocn. and the survival probability of activated ozone mols. The anal. results are in agreement with the numerical MD simulations of activated ozone mols. [1] Y. Q. Gao, R. A. Marcus, Science, 293, 259 (2001).


Item Type:Conference or Workshop Item (Paper)
Additional Information:© 2012 American Chemical Society.
Record Number:CaltechAUTHORS:20120815-130733634
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120815-130733634
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33219
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:15 Aug 2012 21:59
Last Modified:15 Aug 2012 21:59

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