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): 51102.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
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.
Erscheinungsjahr
2014
Zeitschriftentitel
The Journal of Chemical Physics
Band
141
Ausgabe
5
Art.-Nr.
51102
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2697400

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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): 51102.
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), 51102. doi:10.1063/1.4891917
Welsch, 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 141:51102.
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): 51102.
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, : 51102.
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, : 51102 (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): 51102.

28 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.
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