Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/81121
Title: Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods
Authors: Wang, Yan
Li, Jun
Chen, Liuyang
Lu, Yunpeng
Yang, Minghui
Guo, Hua
Issue Date: 2015
Source: Wang, Y., Li, J., Chen, L., Lu, Y., Yang, M., & Guo, H. (2015). Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods. The Journal of Chemical Physics, 143(15), 154307-.
Series/Report no.: The Journal of Chemical Physics
Abstract: An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.
URI: https://hdl.handle.net/10356/81121
http://hdl.handle.net/10220/39082
ISSN: 0021-9606
DOI: 10.1063/1.4933240
Rights: © 2015 American Institute of Physics. This paper was published in Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The published version is available at: [http://dx.doi.org/10.1063/1.4933240]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

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