期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 24, 页码 3776-3780出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301735m
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资金
- National Science Foundation of China [20921004, 21073229, 20833007]
- Scientific Research Fund of Hungary (OTKA) [NK83583]
- Bolyai Research Fellowship of the Hungarian Academy of Sciences
- Department of Energy [DE-FG02-97ER14782, DE-FG02-05ER15694]
The dynamics of a combustion reaction, namely, O(P-3) + CH4 -> OH + CH3, is investigated with an eight-dimensional quantum model that includes representatives of all vibrational modes of CH4 and with a full-dimensional quasi-classical trajectory (QCT) method. The calculated excitation functions for the ground vibrational state CH4 agree well with experiment. Both quantum and QCT results suggest that excitation of the stretching modes of CH4 enhances the reaction, while the bending and umbrella modes have a smaller impact on reactivity, again consistent with experimental findings. However, none of the vibrational excitations has comparable efficiency in promoting the reaction as translational energy.
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