Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface

The Journal of Physical Chemistry. a
Jun LiHua Guo

Abstract

We report extensive quasi-classical trajectory calculations of the HO + CO → H + CO(2) reaction on a newly developed potential energy surface based on a large number of UCCSD(T)-F12/AVTZ calculations. This complex-forming reaction is known for its unusual kinetics and dynamics because of its unique potential energy surface, which is dominated by the HOCO wells flanked by an entrance channel bottleneck and a transition state leading to the H + CO(2) products. It was found that the thermal rate coefficients are in reasonably good agreement with known experimental data in both low and high pressure limits. Excitation of the OH vibration is shown to enhance reactivity, due apparently to its promoting effect over the transition state between the HOCO intermediate and the H + CO(2) product. On the other hand, neither CO vibrational excitation nor rotational excitation in either CO or OH has a significant effect on reactivity, in agreement with experiment. However, significant discrepancies have been found between theory and the available molecular beam experiments. For example, the calculated translational energy distribution of the products substantially underestimates the experiment. In addition, the forward bias in the differentia...Continue Reading

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Citations

Aug 12, 2014·The Journal of Chemical Physics·Albert F WagnerHua Guo
Sep 4, 2015·The Journal of Physical Chemistry. a·Balázs HornungAndrew J Orr-Ewing
Aug 4, 2016·The Journal of Physical Chemistry. a·Hiroto Tachikawa, Hiroshi Kawabata
Jan 11, 2014·The Journal of Physical Chemistry. a·Xiaohong Wang, Joel M Bowman
Jun 15, 2017·The Journal of Physical Chemistry. a·Linyao ZhangShaozeng Sun
Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Dec 3, 2016·Physical Chemistry Chemical Physics : PCCP·Sergey V RyazantsevLeonid Khriachtchev
Nov 17, 2017·The Journal of Chemical Physics·Sergey V RyazantsevLeonid Khriachtchev
Aug 8, 2014·Physical Chemistry Chemical Physics : PCCP·Christopher J JohnsonRobert E Continetti
Dec 17, 2020·Physical Chemistry Chemical Physics : PCCP·Jie Qin, Jun Li
Sep 26, 2012·Physical Review Letters·Jianyi MaHua Guo
Jul 28, 2021·Physical Chemistry Chemical Physics : PCCP·Zhuang WuXiaoqing Zeng
Feb 23, 2018·The Journal of Physical Chemistry Letters·Adriana CaraccioloPiergiorgio Casavecchia
Sep 6, 2012·The Journal of Physical Chemistry Letters·Jianyi MaHua Guo
Apr 5, 2013·The Journal of Physical Chemistry. a·C ArasaG J Kroes
Dec 4, 2012·The Journal of Physical Chemistry. a·Xinchuan HuangTimothy J Lee
Jul 31, 2019·The Journal of Physical Chemistry. a·Jie QinJun Li

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