Efficient quantum-classical method for computing thermal rate constant of recombination: application to ozone formation

The Journal of Chemical Physics
M V Ivanov, Dmitri Babikov

Abstract

Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

References

Jun 2, 2001·Science·Y Q Gao, R A Marcus
Jul 21, 2004·The Journal of Chemical Physics·Russell T Pack, Robert B Walker
Jul 23, 2004·The Journal of Chemical Physics·Hee-Seung Lee, John C Light
Jul 23, 2004·The Journal of Chemical Physics·Mikhail V IvanovReinhard Schinke
Apr 20, 2005·The Journal of Chemical Physics·Reinhard Schinke, Paul Fleurat-Lessard
Jul 13, 2005·The Journal of Chemical Physics·Mikhail V Ivanov, Reinhard Schinke
Sep 24, 2005·The Journal of Chemical Physics·Alexandre FaurePierre Valiron
Sep 29, 2005·Physical Chemistry Chemical Physics : PCCP·Klaus LutherJürgen Troe
Apr 8, 2006·Annual Review of Physical Chemistry·R SchinkeP Fleurat-Lessard
Jul 20, 2006·The Journal of Chemical Physics·Evgeny Vetoshkin, Dmitri Babikov
Nov 10, 2006·The Journal of Chemical Physics·Shesheng ZhangStephen K Gray
Feb 16, 2007·Journal of the American Chemical Society·Annalise L Van WyngardenGyorgy Lendvay
Oct 24, 2007·The Journal of Chemical Physics·Evgeny Vetoshkin, Dmitri Babikov
Jan 1, 2008·The Journal of Chemical Physics·Yi Qin Gao, R A Marcus
Sep 30, 2008·The Journal of Physical Chemistry. a·J MikoschR Wester
May 8, 2009·The Journal of Physical Chemistry. a·Ahren W Jasper, James A Miller
May 12, 2009·The Journal of Chemical Physics·M V IvanovR Schinke
Jun 2, 2009·The Journal of Physical Chemistry. a·Logan P DempseyMarsha I Lester
May 10, 2011·The Journal of Chemical Physics·Mikhail V Ivanov, Dmitri Babikov
Sep 8, 2011·The Journal of Chemical Physics·Richard DawesHua Guo

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Citations

Feb 23, 2013·Proceedings of the National Academy of Sciences of the United States of America·Mikhail V Ivanov, Dmitri Babikov
Jan 16, 2014·The Journal of Physical Chemistry Letters·Alexander Semenov, Dmitri Babikov
Feb 12, 2015·The Journal of Chemical Physics·Jesús Pérez-RíosChris H Greene
Dec 27, 2012·The Journal of Chemical Physics·Maxence LepersOlivier Dulieu
May 3, 2013·The Journal of Chemical Physics·Mehdi Ayouz, Dmitri Babikov
Apr 10, 2014·The Journal of Chemical Physics·Mikhail IvanovDmitri Babikov
Dec 1, 2015·The Journal of Physical Chemistry. a·Dmitri A Babikov, Alexander Semenov
Jul 9, 2016·The Journal of Chemical Physics·Mikhail V Ivanov, Dmitri Babikov
Nov 23, 2017·The Journal of Chemical Physics·Alexander Semenov, Dmitri Babikov
Nov 17, 2020·The Journal of Physical Chemistry. a·Bikramaditya MandalDmitri Babikov
Aug 9, 2021·The Journal of Chemical Physics·Yulia N KaluginaAd van der Avoird
Nov 2, 2018·The Journal of Physical Chemistry. a·Alexander Teplukhin, Dmitri Babikov
Jul 4, 2018·The Journal of Physical Chemistry. a·Bikramaditya MandalDmitri Babikov

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