H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces

Ellerbrock R, Manthe U (2017)
CHEMICAL PHYSICS 482: 106-112.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Abstract / Bemerkung
Initial state-selected reaction probabilities for the H + CH4 -> H-2 + CH3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported. The quantum dynamics calculations use the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and study the reaction process in full-dimensionality for vanishing total angular momentum. A detailed comparison with previous results obtained on other high-level potential energy surfaces is given. The connection between the level of quantum state resolution and the sensitivity of the results on differences in the potential energy surfaces is highlighted. Employing a decomposition of the total reactivity into contributions of the different vibrational states of the activated complex, it is found that differences between the potential energy surfaces are mainly related to the umbrella motion of the methyl group. (C) 2016 Elsevier B.V. All rights reserved.
Erscheinungsjahr
2017
Zeitschriftentitel
CHEMICAL PHYSICS
Band
482
Seite(n)
106-112
ISSN
0301-0104
eISSN
1873-4421
Page URI
https://pub.uni-bielefeld.de/record/2910377

Zitieren

Ellerbrock R, Manthe U. H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS. 2017;482:106-112.
Ellerbrock, R., & Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS, 482, 106-112. doi:10.1016/j.chemphys.2016.08.032
Ellerbrock, R., and Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS 482, 106-112.
Ellerbrock, R., & Manthe, U., 2017. H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS, 482, p 106-112.
R. Ellerbrock and U. Manthe, “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”, CHEMICAL PHYSICS, vol. 482, 2017, pp. 106-112.
Ellerbrock, R., Manthe, U.: H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS. 482, 106-112 (2017).
Ellerbrock, Roman, and Manthe, Uwe. “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”. CHEMICAL PHYSICS 482 (2017): 106-112.