---
_id: '13242'
abstract:
- lang: eng
  text: Initial state-selected reaction probabilities for the H+CH4→H2+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.
author:
- first_name: Roman
  full_name: Ellerbrock, Roman
  last_name: Ellerbrock
- first_name: Uwe
  full_name: Manthe, Uwe
  last_name: Manthe
citation:
  ama: Ellerbrock R, Manthe U. H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities
    on Different Potential Energy Surfaces. <i>Chemical Physics</i>. 2017;482:106-112.
    doi:<a href="https://doi.org/10.1016/j.chemphys.2016.08.032">https://doi.org/10.1016/j.chemphys.2016.08.032</a>
  apa: Ellerbrock, R., &#38; Manthe, U. (2017). H+CH4→H2+CH3 Initial State-Selected
    Reaction Probabilities on Different Potential Energy Surfaces. <i>Chemical Physics</i>,
    <i>482</i>, 106–112. <a href="https://doi.org/10.1016/j.chemphys.2016.08.032">https://doi.org/10.1016/j.chemphys.2016.08.032</a>
  bibtex: '@article{Ellerbrock_Manthe_2017, title={H+CH4→H2+CH3 Initial State-Selected
    Reaction Probabilities on Different Potential Energy Surfaces}, volume={482},
    DOI={<a href="https://doi.org/10.1016/j.chemphys.2016.08.032">https://doi.org/10.1016/j.chemphys.2016.08.032</a>},
    journal={Chemical Physics}, author={Ellerbrock, Roman and Manthe, Uwe}, year={2017},
    pages={106–112} }'
  chicago: 'Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected
    Reaction Probabilities on Different Potential Energy Surfaces.” <i>Chemical Physics</i>
    482 (2017): 106–12. <a href="https://doi.org/10.1016/j.chemphys.2016.08.032">https://doi.org/10.1016/j.chemphys.2016.08.032</a>.'
  ieee: R. Ellerbrock and U. Manthe, “H+CH4→H2+CH3 Initial State-Selected Reaction
    Probabilities on Different Potential Energy Surfaces,” <i>Chemical Physics</i>,
    vol. 482, pp. 106–112, 2017.
  mla: Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction
    Probabilities on Different Potential Energy Surfaces.” <i>Chemical Physics</i>,
    vol. 482, 2017, pp. 106–12, doi:<a href="https://doi.org/10.1016/j.chemphys.2016.08.032">https://doi.org/10.1016/j.chemphys.2016.08.032</a>.
  short: R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
date_created: 2019-09-17T06:36:49Z
date_updated: 2022-01-06T06:51:31Z
doi: https://doi.org/10.1016/j.chemphys.2016.08.032
intvolume: '       482'
language:
- iso: eng
page: 106 - 112
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemical Physics
publication_identifier:
  issn:
  - 0301-0104
status: public
title: H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential
  Energy Surfaces
type: journal_article
user_id: '40778'
volume: 482
year: '2017'
...