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Title: Effects of reagent rotational excitation on the H + CHD{sub 3} → H{sub 2} + CD{sub 3} reaction: A seven dimensional time-dependent wave packet study

Abstract

Seven-dimensional time-dependent wave packet calculations have been carried out for the title reaction to obtain reaction probabilities and cross sections for CHD{sub 3} in J{sub 0} = 1, 2 rotationally excited initial states with k{sub 0} = 0 − J{sub 0} (the projection of CHD{sub 3} rotational angular momentum on its C{sub 3} axis). Under the centrifugal sudden (CS) approximation, the initial states with the projection of the total angular momentum on the body fixed axis (K{sub 0}) equal to k{sub 0} are found to be much more reactive, indicating strong dependence of reactivity on the orientation of the reagent CHD{sub 3} with respect to the relative velocity between the reagents H and CHD{sub 3}. However, at the coupled-channel (CC) level this dependence becomes much weak although in general the K{sub 0} specified cross sections for the K{sub 0} = k{sub 0} initial states remain primary to the overall cross sections, implying the Coriolis coupling is important to the dynamics of the reaction. The calculated CS and CC integral cross sections obtained after K{sub 0} averaging for the J{sub 0} = 1, 2 initial states with all different k{sub 0} are essentially identical to the corresponding CS and CC resultsmore » for the J{sub 0} = 0 initial state, meaning that the initial rotational excitation of CHD{sub 3} up to J{sub 0} = 2, regardless of its initial k{sub 0}, does not have any effect on the total cross sections for the title reaction, and the errors introduced by the CS approximation on integral cross sections for the rotationally excited J{sub 0} = 1, 2 initial states are the same as those for the J{sub 0} = 0 initial state.« less

Authors:
Publication Date:
OSTI Identifier:
22436580
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ANGULAR MOMENTUM; APPROXIMATIONS; COUPLED CHANNEL THEORY; EXCITATION; HYDROGEN; INTEGRAL CROSS SECTIONS; PROBABILITY; REACTIVITY; REAGENTS; TIME DEPENDENCE; TOTAL CROSS SECTIONS

Citation Formats

Zhang, Zhaojun, and Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn. Effects of reagent rotational excitation on the H + CHD{sub 3} → H{sub 2} + CD{sub 3} reaction: A seven dimensional time-dependent wave packet study. United States: N. p., 2014. Web. doi:10.1063/1.4897308.
Zhang, Zhaojun, & Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn. Effects of reagent rotational excitation on the H + CHD{sub 3} → H{sub 2} + CD{sub 3} reaction: A seven dimensional time-dependent wave packet study. United States. https://doi.org/10.1063/1.4897308
Zhang, Zhaojun, and Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn. 2014. "Effects of reagent rotational excitation on the H + CHD{sub 3} → H{sub 2} + CD{sub 3} reaction: A seven dimensional time-dependent wave packet study". United States. https://doi.org/10.1063/1.4897308.
@article{osti_22436580,
title = {Effects of reagent rotational excitation on the H + CHD{sub 3} → H{sub 2} + CD{sub 3} reaction: A seven dimensional time-dependent wave packet study},
author = {Zhang, Zhaojun and Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn},
abstractNote = {Seven-dimensional time-dependent wave packet calculations have been carried out for the title reaction to obtain reaction probabilities and cross sections for CHD{sub 3} in J{sub 0} = 1, 2 rotationally excited initial states with k{sub 0} = 0 − J{sub 0} (the projection of CHD{sub 3} rotational angular momentum on its C{sub 3} axis). Under the centrifugal sudden (CS) approximation, the initial states with the projection of the total angular momentum on the body fixed axis (K{sub 0}) equal to k{sub 0} are found to be much more reactive, indicating strong dependence of reactivity on the orientation of the reagent CHD{sub 3} with respect to the relative velocity between the reagents H and CHD{sub 3}. However, at the coupled-channel (CC) level this dependence becomes much weak although in general the K{sub 0} specified cross sections for the K{sub 0} = k{sub 0} initial states remain primary to the overall cross sections, implying the Coriolis coupling is important to the dynamics of the reaction. The calculated CS and CC integral cross sections obtained after K{sub 0} averaging for the J{sub 0} = 1, 2 initial states with all different k{sub 0} are essentially identical to the corresponding CS and CC results for the J{sub 0} = 0 initial state, meaning that the initial rotational excitation of CHD{sub 3} up to J{sub 0} = 2, regardless of its initial k{sub 0}, does not have any effect on the total cross sections for the title reaction, and the errors introduced by the CS approximation on integral cross sections for the rotationally excited J{sub 0} = 1, 2 initial states are the same as those for the J{sub 0} = 0 initial state.},
doi = {10.1063/1.4897308},
url = {https://www.osti.gov/biblio/22436580}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 14,
volume = 141,
place = {United States},
year = {Tue Oct 14 00:00:00 EDT 2014},
month = {Tue Oct 14 00:00:00 EDT 2014}
}