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

Autores
Qi, Ji; Song, Hongwei; Yang, Minghui; Palma, Juliana Isabel; Manthe, Uwe; Guo, Hua
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Qi, Ji. Chinese Academy of Sciences; República de China
Fil: Song, Hongwei. Chinese Academy of Sciences; República de China
Fil: Yang, Minghui. Chinese Academy of Sciences; República de China
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
Fil: Manthe, Uwe. Universitat Bielefeld; Alemania
Fil: Guo, Hua. University of New Mexico; Estados Unidos
Materia
Reaction dynamics
Reduced dimensionality methods
F + CHD3
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/52942
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reactionQi, JiSong, HongweiYang, MinghuiPalma, Juliana IsabelManthe, UweGuo, HuaReaction dynamicsReduced dimensionality methodsF + CHD3https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 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.Fil: Qi, Ji. Chinese Academy of Sciences; República de ChinaFil: Song, Hongwei. Chinese Academy of Sciences; República de ChinaFil: Yang, Minghui. Chinese Academy of Sciences; República de ChinaFil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; ArgentinaFil: Manthe, Uwe. Universitat Bielefeld; AlemaniaFil: Guo, Hua. University of New Mexico; Estados UnidosAmerican Institute of Physics2016-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52942Qi, 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; 1-50021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4948547info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4948547info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:01Zoai:ri.conicet.gov.ar:11336/52942instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:09:01.664CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
title Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
spellingShingle Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
Qi, Ji
Reaction dynamics
Reduced dimensionality methods
F + CHD3
title_short Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
title_full Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
title_fullStr Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
title_full_unstemmed Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
title_sort Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
dc.creator.none.fl_str_mv Qi, Ji
Song, Hongwei
Yang, Minghui
Palma, Juliana Isabel
Manthe, Uwe
Guo, Hua
author Qi, Ji
author_facet Qi, Ji
Song, Hongwei
Yang, Minghui
Palma, Juliana Isabel
Manthe, Uwe
Guo, Hua
author_role author
author2 Song, Hongwei
Yang, Minghui
Palma, Juliana Isabel
Manthe, Uwe
Guo, Hua
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Reaction dynamics
Reduced dimensionality methods
F + CHD3
topic Reaction dynamics
Reduced dimensionality methods
F + CHD3
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Qi, Ji. Chinese Academy of Sciences; República de China
Fil: Song, Hongwei. Chinese Academy of Sciences; República de China
Fil: Yang, Minghui. Chinese Academy of Sciences; República de China
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
Fil: Manthe, Uwe. Universitat Bielefeld; Alemania
Fil: Guo, Hua. University of New Mexico; Estados Unidos
description 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.
publishDate 2016
dc.date.none.fl_str_mv 2016-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/52942
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
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52942
identifier_str_mv 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
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4948547
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4948547
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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