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Title: Mode specificity in the OH + CHD 3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface
Authors: Yang, Minghui
Guo, Hua
Song, Hongwei
Lu, Yunpeng
Li, Jun
Keywords: Trajectory Models
Quantum Dots
Issue Date: 2016
Source: Song, H., Lu, Y., Li, J., Yang, M., & Guo, H. (2016). Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface. The Journal of Chemical Physics, 144(16), 164303-.
Series/Report no.: The Journal of Chemical Physics
Abstract: An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.
ISSN: 0021-9606
DOI: 10.1063/1.4947252
Rights: © 2016 AIP Publishing LLC. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The published version is available at: []. 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
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