Dynamics of the O(3P) + CH4 → OH + CH3 reaction is similar to that of a triatomic reaction

The Journal of Physical Chemistry. a
Rodrigo MartínezMiguel González

Abstract

The O((3)P) + CH(4) reaction has been investigated using the quasi-classical trajectory (QCT) method and an ab initio pseudotriatomic potential energy surface (PES). This has been mainly motivated by very recent experiments which support the reliability of the triatomic modeling even at high collision energy (<E(col)> = 64 kcal mol(-1)). The QCT results agree rather well with the experiments (translational and angular distributions of products); i.e., the ab initio pseudotriatomic modeling "captures" the essence of the reaction dynamics, although the PES was not optimized for high E(col). Furthermore, similar experiments on the O((3)P) + CD(4) reaction at moderate E(col) (12.49 kcal mol(-1)) have also been of a large interest here and, under these softer reaction conditions, the QCT method leads to results which are almost in quantitative agreement with experiments. The utility of the ab initio pseudotriatomic modeling has also been recognized for other analogous systems (X + CH(4)) but with very different PESs.

References

Apr 20, 2004·Physical Review Letters·Weicheng ShiuKopin Liu
Jul 23, 2004·The Journal of Chemical Physics·Diego TroyaTimothy K Minton
Apr 20, 2005·The Journal of Chemical Physics·Bailin Zhang, Kopin Liu
Jul 13, 2006·The Journal of Physical Chemistry. a·Bailin Zhang, Kopin Liu
Sep 2, 2011·Chemistry, an Asian Journal·Jinghui Zhang, Kopin Liu

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Citations

Feb 18, 2014·The Journal of Chemical Physics·Eloisa González-LavadoJoaquin Espinosa-Garcia
Jul 6, 2014·The Journal of Chemical Physics·R Ben BouchritP Honvault
Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Oct 6, 2017·Journal of the Royal Society, Interface·Jacob D Davidson, Deborah M Gordon
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·E Gonzalez-LavadoJ Espinosa-Garcia
Dec 3, 2014·The Journal of Physical Chemistry. a·Bailin ZhangGábor Czakó
Oct 8, 2013·Journal of Chemical Theory and Computation·Shuai Liang, Adrian E Roitberg
Mar 7, 2014·The Journal of Physical Chemistry. a·Gábor Czakó, Joel M Bowman

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