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Coriolis coupling as a source of non-RRKM effects in triatomic near-symmetric top molecules: Diffusive intramolecular energy exchange between rotational and vibrational degrees of freedom

Kryvohuz, M. and Marcus, R. A. (2010) Coriolis coupling as a source of non-RRKM effects in triatomic near-symmetric top molecules: Diffusive intramolecular energy exchange between rotational and vibrational degrees of freedom. Journal of Chemical Physics, 132 (22). Art. No. 224304. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20100714-151352457

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Abstract

A classical theory is proposed to describe the non-RRKM effects in activated asymmetric top triatomic molecules observed numerically in classical molecular dynamics simulations of ozone. 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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.3430508 DOIUNSPECIFIED
http://jcp.aip.org/jcpsa6/v132/i22/p224304_s1PublisherUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v137/i15/p159901_s1Related ItemUNSPECIFIED
Additional Information:© 2010 American Institute of Physics. Received 27 October 2009; accepted 7 April 2010; published online 8 June 2010. We are pleased to acknowledge the support of this research by the Glanville Fellowship to M.K. and by an NSF grant to R.A.M.
Funders:
Funding AgencyGrant Number
Glanville Fellowship UNSPECIFIED
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Subject Keywords:Coriolis force, differential equations, intramolecular forces, molecular dynamics method, oxygen, rotational-vibrational energy transfer
Classification Code:PACS: 34.50.Ez; 31.15.xv
Record Number:CaltechAUTHORS:20100714-151352457
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20100714-151352457
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:19054
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:04 Aug 2010 17:32
Last Modified:26 Dec 2012 12:14

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