Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit

Autores
Fernández Alberti, Sebastián; Echave, Julián; Engel, V.; Halberstadt, N.; Beswick, J. A.
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The photodissociation dynamics of ICN in a cryogenic argon matrix were studied using a hybrid quantum/classical technique based on the MDQT method of Tully. Calculations were carried out using six ICN electronic surfaces and their corresponding couplings. Overall, the calculations allowed a detailed analysis of the role of the first collision with the cage and yielded a probability for cage exit of the CN fragment of the order of 2%.
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
Fil: Echave, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
Fil: Engel, V.. Universität Würzburg; Alemania
Fil: Halberstadt, N.. Université Paul Sabatier; Francia
Fil: Beswick, J. A.. Université Paul Sabatier; Francia
Materia
photodynamics
ICN
Ar matrix
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:11336/71678
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71678
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exitFernández Alberti, SebastiánEchave, JuliánEngel, V.Halberstadt, N.Beswick, J. A.photodynamicsICNAr matrixhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The photodissociation dynamics of ICN in a cryogenic argon matrix were studied using a hybrid quantum/classical technique based on the MDQT method of Tully. Calculations were carried out using six ICN electronic surfaces and their corresponding couplings. Overall, the calculations allowed a detailed analysis of the role of the first collision with the cage and yielded a probability for cage exit of the CN fragment of the order of 2%.Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; ArgentinaFil: Echave, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; ArgentinaFil: Engel, V.. Universität Würzburg; AlemaniaFil: Halberstadt, N.. Université Paul Sabatier; FranciaFil: Beswick, J. A.. Université Paul Sabatier; FranciaAmerican Institute of Physics2000-07info: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/11336/71678Fernández Alberti, Sebastián; Echave, Julián; Engel, V.; Halberstadt, N.; Beswick, J. A.; Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit; American Institute of Physics; Journal of Chemical Physics; 113; 3; 7-2000; 1027-10340021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.481882info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.481882info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:59:43Zoai:ri.conicet.gov.ar:11336/71678instacron: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:34982025-10-22 11:59:44.082CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
title Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
spellingShingle Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
Fernández Alberti, Sebastián
photodynamics
ICN
Ar matrix
title_short Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
title_full Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
title_fullStr Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
title_full_unstemmed Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
title_sort Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit
dc.creator.none.fl_str_mv Fernández Alberti, Sebastián
Echave, Julián
Engel, V.
Halberstadt, N.
Beswick, J. A.
author Fernández Alberti, Sebastián
author_facet Fernández Alberti, Sebastián
Echave, Julián
Engel, V.
Halberstadt, N.
Beswick, J. A.
author_role author
author2 Echave, Julián
Engel, V.
Halberstadt, N.
Beswick, J. A.
author2_role author
author
author
author
dc.subject.none.fl_str_mv photodynamics
ICN
Ar matrix
topic photodynamics
ICN
Ar matrix
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The photodissociation dynamics of ICN in a cryogenic argon matrix were studied using a hybrid quantum/classical technique based on the MDQT method of Tully. Calculations were carried out using six ICN electronic surfaces and their corresponding couplings. Overall, the calculations allowed a detailed analysis of the role of the first collision with the cage and yielded a probability for cage exit of the CN fragment of the order of 2%.
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
Fil: Echave, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
Fil: Engel, V.. Universität Würzburg; Alemania
Fil: Halberstadt, N.. Université Paul Sabatier; Francia
Fil: Beswick, J. A.. Université Paul Sabatier; Francia
description The photodissociation dynamics of ICN in a cryogenic argon matrix were studied using a hybrid quantum/classical technique based on the MDQT method of Tully. Calculations were carried out using six ICN electronic surfaces and their corresponding couplings. Overall, the calculations allowed a detailed analysis of the role of the first collision with the cage and yielded a probability for cage exit of the CN fragment of the order of 2%.
publishDate 2000
dc.date.none.fl_str_mv 2000-07
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/11336/71678
Fernández Alberti, Sebastián; Echave, Julián; Engel, V.; Halberstadt, N.; Beswick, J. A.; Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit; American Institute of Physics; Journal of Chemical Physics; 113; 3; 7-2000; 1027-1034
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71678
identifier_str_mv Fernández Alberti, Sebastián; Echave, Julián; Engel, V.; Halberstadt, N.; Beswick, J. A.; Hybrid quantum/classical study of ICN in an Ar matrix: photofragmentation and cage exit; American Institute of Physics; Journal of Chemical Physics; 113; 3; 7-2000; 1027-1034
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/10.1063/1.481882
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.481882
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 12.982451

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