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A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface

Gao, Yi Qin and Chen, Wei-Chen and Marcus, R. A. (2002) A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface. Journal of Chemical Physics, 117 (4). pp. 1536-1543. ISSN 0021-9606.

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A modified ab initio potential energy surface (PES) is used for calculations of ozone recombination and isotopic exchange rate constants. The calculated low-pressure isotopic effects on the ozone formation reaction are consistent with the experimental results and with the theoretical results obtained earlier [J. Chem. Phys. 116, 137 (2002)]. They are thereby relatively insensitive to the properties of these PES. The topics discussed include the dependence of the calculated low-pressure recombination rate constant on the hindered-rotor PES, the role of the asymmetry of the potential for a general X + YZ reaction (Y[not-equal]Z), and the partitioning to form each of the two recombination products: XYZ and XZY.

Item Type:Article
Additional Information:©2002 American Institute of Physics. (Received 12 February 2002; accepted 3 May 2002) It is a pleasure to acknowledge the support of this research by the National Science Foundation.
Subject Keywords:oxygen; atom-molecule reactions; association; chemical exchanges; reaction rate constants; isotope effects; ab initio calculations; potential energy surfaces
Issue or Number:4
Record Number:CaltechAUTHORS:GAOjcp02b
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2126
Deposited By: Archive Administrator
Deposited On:09 Mar 2006
Last Modified:26 Dec 2012 08:47

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