Quantum statistical study of O + O2 isotopic exchange reactions: cross sections and rate constants

The Journal of Physical Chemistry. a
Shi Ying Lin, Hua Guo

Abstract

Using a wave packet based statistical model, we compute cross sections and thermal rate constants for various isotopic variants of the O + O2 exchange reaction on a recently modified ab initio potential energy surface. The calculation predicts a highly excited rotational distribution and relatively cold vibrational distribution for the diatomic product. A small but important threshold effect was identified for the (16)O + 18O2 reaction, which is suggested to contribute to the experimentally observed negative temperature dependence of the rate ratio, k(18O + 16O2)/k(16O + 18O2). Despite reasonable agreement with quasiclassical trajectory results, however, the calculated thermal rate constants are smaller than experimental measurements by a factor from 2 to 5. The experimentally observed negative temperature dependence of the rate constants is not reproduced. Possible reasons for the theory-experiment discrepancies are discussed.

References

Jun 2, 2001·Science·Y Q Gao, R A Marcus
Jul 23, 2004·The Journal of Chemical Physics·Hee-Seung Lee, John C Light
Jul 23, 2004·The Journal of Chemical Physics·Shi Ying Lin, Hua Guo
Jul 23, 2004·The Journal of Chemical Physics·Mikhail V IvanovReinhard Schinke
Sep 9, 2004·The Journal of Chemical Physics·Millard H AlexanderDavid E Manolopoulos
Sep 16, 2004·The Journal of Chemical Physics·Reinhard Schinke, Paul Fleurat-Lessard
Mar 4, 2005·The Journal of Chemical Physics·Shi Ying Lin, Hua Guo
Apr 20, 2005·The Journal of Chemical Physics·Reinhard Schinke, Paul Fleurat-Lessard

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Citations

Jan 19, 2010·Proceedings of the National Academy of Sciences of the United States of America·Zhigang SunDong H Zhang
Sep 8, 2011·The Journal of Chemical Physics·Richard DawesHua Guo
Dec 3, 2013·The Journal of Chemical Physics·Richard DawesHua Guo
May 10, 2008·The Journal of Chemical Physics·Fabrice DayouTomás González-Lezana
Aug 20, 2014·The Journal of Chemical Physics·Annalise L Van WyngardenKristie A Boering
Feb 16, 2015·The Journal of Chemical Physics·Wenbo XieRichard Dawes
Nov 3, 2015·The Journal of Physical Chemistry. a·Tammineni Rajagopala Rao Pascal Honvault
May 10, 2015·The Journal of Chemical Physics·T Rajagopala RaoP Honvault
Aug 12, 2015·The Journal of Physical Chemistry Letters·Tammineni Rajagopala RaoPascal Honvault
Mar 30, 2018·The Journal of Physical Chemistry Letters·Grégoire GuillonVladimir Tyuterev

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