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Communication: Ro-vibrational control of chemical reactivity in H+CH4
: Full-dimensional quantum dynamics calculations and a sudden model
1. C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, X. Xu, D. H. Zhang et al., Science 333, 440 (2011).
7. W. Zhang, Y. Zhou, G. Wu, Y. Lu, H. Pan, B. Fu, Q. Shuai, L. Liu, S. Liu, L. Zhang et al., Proc. Natl. Acad. Sci. U.S.A. 107, 12782 (2010).
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The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed.
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