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Mass effects and internal space geometry in triatomic reaction dynamics

Yanao, Tomohiro and Koon, Wang S. and Marsden, Jerrold E. (2006) Mass effects and internal space geometry in triatomic reaction dynamics. Physical Review A, 73 (5). Art. No. 052704. ISSN 1050-2947. http://resolver.caltech.edu/CaltechAUTHORS:YANpra06b

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Abstract

The effect of the distribution of mass in triatomic reaction dynamics is analyzed using the geometry of the associated internal space. Atomic masses are appropriately incorporated into internal coordinates as well as the associated non-Euclidean internal space metric tensor after a separation of the rotational degrees of freedom. Because of the non-Euclidean nature of the metric in the internal space, terms such as connection coefficients arise in the internal equations of motion, which act as velocity-dependent forces in a coordinate chart. By statistically averaging these terms, an effective force field is deduced, which accounts for the statistical tendency of geodesics in the internal space. This force field is shown to play a crucial role in determining mass-related branching ratios of isomerization and dissociation dynamics of a triatomic molecule. The methodology presented can be useful for qualitatively predicting branching ratios in general triatomic reactions, and may be applied to the study of isotope effects.


Item Type:Article
Additional Information:©2006 The American Physical Society (Received 11 December 2005; published 10 May 2006) The authors would like to thank Robert Littlejohn, Kevin Mitchell, and Kazuo Takatsuka for valuable discussions. The work was partially supported by NSF-ITR Grant No. ACI-0204932, ICB-ARO Grant No. DAAD19-03-D-0004, and Grant No. NSF-DMS-0505711. One of the authors (T.Y.) has also been supported by JSPS.
Subject Keywords:isomerisation; dissociation; reaction kinetics theory; isotope effects
Record Number:CaltechAUTHORS:YANpra06b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:YANpra06b
Alternative URL:http://dx.doi.org/10.1103/PhysRevA.73.052704
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3320
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:30 May 2006
Last Modified:26 Dec 2012 08:53

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