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Title: A seven-dimensional quantum study of the H+CH4 reaction
Authors: Yang, M. 
Zhang, D.H. 
Lee, S.-Y. 
Issue Date: 1-Dec-2002
Citation: Yang, M., Zhang, D.H., Lee, S.-Y. (2002-12-01). A seven-dimensional quantum study of the H+CH4 reaction. Journal of Chemical Physics 117 (21) : 9539-9542. ScholarBank@NUS Repository.
Abstract: A reaction between H and CH4 was studied by the initial state-selected time-dependent wave packet method. The CH bond lengths in the nonreacting CH3 group were fixed. This was done to reduce the number of degrees of freedom to seven. The rate constant for the ground rovibrational initial state was compared with the experimental and theoritical results. The fundamental vibrational excitations of CH4 were studied for the effects on the reaction. It was found that while studying the reaction, it was important to deal with the umbrella motion of the CH3 group.
Source Title: Journal of Chemical Physics
ISSN: 00219606
DOI: 10.1063/1.1524181
Appears in Collections:Staff Publications

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