Fully Coriolis-coupled quantum studies of the H + O2 (upsilon i = 0-2, j i = 0,1) --> OH + O reaction on an accurate potential energy surface: integral cross sections and rate constants

The Journal of Physical Chemistry. a
Shi Ying LinSoo-Y Lee

Abstract

We present accurate quantum calculations of the integral cross section and rate constant for the H + O2 --> OH + O combustion reaction on a recently developed ab initio potential energy surface using parallelized time-dependent and Chebyshev wavepacket methods. Partial wave contributions up to J = 70 were computed with full Coriolis coupling, which enabled us to obtain the initial state-specified integral cross sections up to 2.0 eV of the collision energy and thermal rate constants up to 3000 K. The integral cross sections show a large reaction threshold due to the quantum endothermicity of the reaction, and they monotonically increase with the collision energy. As a result, the temperature dependence of the rate constant is of the Arrhenius type. In addition, it was found that reactivity is enhanced by reactant vibrational excitation. The calculated thermal rate constant shows a significant improvement over that obtained on the DMBE IV potential, but it still underestimates the experimental consensus.

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Citations

Jan 19, 2010·The Journal of Chemical Physics·Goulven QuéménerN Balakrishnan
Dec 24, 2011·The Journal of Chemical Physics·Zhaopeng SunYujun Zheng
Aug 17, 2010·The Journal of Chemical Physics·Jianyi MaDaiqian Xie
Jan 13, 2015·The Journal of Chemical Physics·Marc Moix Teixidor, António J C Varandas
Dec 12, 2020·Physical Chemistry Chemical Physics : PCCP·Narayanasami Sathyamurthy, Susanta Mahapatra
Oct 17, 2008·Journal of the American Chemical Society·Zhigang SunHua Guo
Feb 11, 2015·The Journal of Physical Chemistry. a·Péter Szabó, György Lendvay
Mar 13, 2019·The Journal of Physical Chemistry. a·Wei YanShi Ying Lin
Jul 11, 2014·The Journal of Physical Chemistry. a·Sugata GoswamiP Honvault

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