# Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model

Welsch R, Manthe U (2014) *The Journal of Chemical Physics* 141(5).

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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. (C) 2014 AIP Publishing LLC.

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Welsch R, Manthe U. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*. 2014;141(5).Welsch, R., & Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*,*141*(5). doi:10.1063/1.4891917Welsch, R., and Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*141.Welsch, R., & Manthe, U., 2014. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.

*The Journal of Chemical Physics*, 141(5). R. Welsch and U. Manthe, “Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model”,

*The Journal of Chemical Physics*, vol. 141, 2014. Welsch, R., Manthe, U.: Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics. 141, (2014).

Welsch, Ralph, and Manthe, Uwe. “Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model”.

*The Journal of Chemical Physics*141.5 (2014).
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### 11 Citations in Europe PMC

Data provided by Europe PubMed Central.

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The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.

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*J Chem Phys*141(17), 2014PMID: 25381520

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