Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface

The Journal of Chemical Physics
Shi Ying LinDaiqian Xie

Abstract

The authors report accurate quantum mechanical studies of the O+OH reaction on the improved Xu-Xie-Zhang-Lin-Guo potential energy surface. The differential cross section was obtained at several energies near the reaction threshold using a time-independent method. The dominant forward and backward peaks in the angular distribution are consistent with a complex-forming mechanism, which is also confirmed by the extensive rotational excitation in the O2 product. However, the asymmetry of these peaks suggests a significant nonstatistical component. The initial state (upsilon i=0, j i=0) specified integral cross section, which was calculated up to 1.15 eV of collision energy using the Chebyshev wave packet method, shows no energy threshold and decreases with the increasing collision energy, consistent with the barrierless nature of the reaction. The resulting rate constant exhibits a negative temperature dependence for T>100 K and decays as the temperature is lowered, in qualitative agreement with available experimental data.

References

Oct 9, 2002·Physical Review Letters·Pavel SoldánJean-Michel Launay
Jul 23, 2004·The Journal of Chemical Physics·Shi Ying Lin, Hua Guo
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Nov 28, 2006·The Journal of Physical Chemistry. B·Shi Ying LinDaiqian Xie
Jun 6, 2007·The Journal of Physical Chemistry. a·Pascal HonvaultHua Guo
Jul 3, 2007·The Journal of Physical Chemistry. a·Chuanxiu XuHua Guo
Aug 21, 2007·The Journal of Chemical Physics·Marlies HankelAnthony J H M Meijer

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Citations

Apr 10, 2009·The Journal of Chemical Physics·João BrandãoJonathan Tennyson
Sep 22, 2011·The Journal of Chemical Physics·Niyazi BulutPascal Honvault
Mar 15, 2013·The Journal of Chemical Physics·T Rajagopala RaoP Honvault
Dec 17, 2008·The Journal of Chemical Physics·Goulven QuéménerBrian K Kendrick
Aug 17, 2010·The Journal of Chemical Physics·Jianyi MaDaiqian Xie
Dec 11, 2013·The Journal of Chemical Physics·G B PradhanBrian K Kendrick
Nov 4, 2011·The Journal of Chemical Physics·Changjian XieHua Guo
Oct 19, 2010·The Journal of Chemical Physics·Mohamed Jorfi, Pascal Honvault
Sep 7, 2013·The Journal of Chemical Physics·Jamin W PerryDonald L Thompson
Jan 13, 2015·The Journal of Chemical Physics·Marc Moix Teixidor, António J C Varandas
Jun 16, 2011·Physical Chemistry Chemical Physics : PCCP·Juan Carlos Juanes-MarcosNaduvalath Balakrishnan
Feb 19, 2011·Physical Chemistry Chemical Physics : PCCP·Mohamed Jorfi, Pascal Honvault
Mar 14, 2009·The Journal of Physical Chemistry. a·M Jorfi, P Honvault

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