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dc.contributor.author
Qi, Ji
dc.contributor.author
Song, Hongwei
dc.contributor.author
Yang, Minghui
dc.contributor.author
Palma, Juliana Isabel
dc.contributor.author
Manthe, Uwe
dc.contributor.author
Guo, Hua
dc.date.available
2018-07-24T14:25:51Z
dc.date.issued
2016-05
dc.identifier.citation
Qi, Ji; Song, Hongwei; Yang, Minghui; Palma, Juliana Isabel; Manthe, Uwe; et al.; Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction; American Institute of Physics; Journal of Chemical Physics; 144; 17; 5-2016; 1-5
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/52942
dc.description.abstract
The mode specific reactivity of the F + CHD3 → HF + CD3 reaction is investigated using an eight-dimensional quantum dynamical model on a recently developed ab initio based full-dimensional potential energy surface. Our results indicate prominent resonance structures at low collision energies and absence of an energy threshold in reaction probabilities. It was also found that excitation of the C-D stretching or CD3 umbrella mode has a relatively small impact on reactivity. On the other hand, the excitation of the C-H vibration (v1) in CHD3 is shown to significantly increase the reactivity, which, like several recent quasi-classical trajectory studies, is at odds with the available experimental data. Possible sources of the disagreement are discussed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Reaction Dynamics
dc.subject
Reduced Dimensionality Methods
dc.subject
F + Chd3
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-07-17T14:08:48Z
dc.journal.volume
144
dc.journal.number
17
dc.journal.pagination
1-5
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Qi, Ji. Chinese Academy of Sciences; República de China
dc.description.fil
Fil: Song, Hongwei. Chinese Academy of Sciences; República de China
dc.description.fil
Fil: Yang, Minghui. Chinese Academy of Sciences; República de China
dc.description.fil
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.description.fil
Fil: Manthe, Uwe. Universitat Bielefeld; Alemania
dc.description.fil
Fil: Guo, Hua. University of New Mexico; Estados Unidos
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4948547
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4948547
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