Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.

Proceedings of the National Academy of Sciences of the United States of America
Gábor Czakó, Joel M Bowman

Abstract

Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O((3)P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited O + CHD(3)(v(1) = 0,1) → OH + CD(3) reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance.

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Citations

Feb 18, 2014·The Journal of Chemical Physics·Eloisa González-LavadoJoaquin Espinosa-Garcia
Apr 26, 2013·The Journal of Chemical Physics·Jun ChenDong H Zhang
Oct 29, 2013·The Journal of Chemical Physics·Hongwei SongYunpeng Lu
Jul 6, 2014·The Journal of Chemical Physics·Uwe Manthe, Ralph Welsch
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May 29, 2015·The Journal of Physical Chemistry. a·Fengyan WangKopin Liu
May 10, 2015·The Journal of Chemical Physics·Hongwei Song, Hua Guo
Mar 3, 2015·The Journal of Chemical Physics·Kopin Liu
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Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Jul 11, 2018·Physical Chemistry Chemical Physics : PCCP·Chung-Hsin YangKopin Liu
Oct 15, 2013·Physical Chemistry Chemical Physics : PCCP·Lex Navarro-WhyteStacey D Wetmore
Sep 16, 2019·The Journal of Chemical Physics·Daniela Schäpers, Uwe Manthe
Apr 23, 2020·Physical Chemistry Chemical Physics : PCCP·Tim MichaelsenRoland Wester
Jun 10, 2017·The Journal of Chemical Physics·Juliana Palma, Uwe Manthe
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·E Gonzalez-LavadoJ Espinosa-Garcia
Sep 3, 2017·The Journal of Chemical Physics·Tim Lenzen, Uwe Manthe
Jul 1, 2016·Chemical Science·Hua Guo, Kopin Liu
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Aug 15, 2018·The Journal of Physical Chemistry. a·Leilei PingMinghui Yang
Dec 3, 2014·The Journal of Physical Chemistry. a·Bailin ZhangGábor Czakó
Oct 7, 2017·The Journal of Physical Chemistry. a·István Szabó, Gábor Czakó
Jan 1, 2014·The Journal of Physical Chemistry. a·Gábor CzakóHajnalka Telekes
May 3, 2014·The Journal of Physical Chemistry. a·Joaquín Espinosa-Garcia

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