Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment

The vibrational predissociation dynamics of the I2(B,v)-Ne2 complex is investigated for several vibrational levels of I2, using a quasiclassical trajectory approach. The time evolution of the population of nascent I2 fragments is calculated. A model is proposed which reproduces the results of the cl...

Descripción completa

Detalles Bibliográficos
Autores: García Vela, Alberto, Rubayo-Soneira, Jesús, Delgado Barrio, Gerardo, Villarreal, Pablo
Tipo de recurso: artículo
Fecha de publicación:1996
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/102721
Acceso en línea:http://hdl.handle.net/10261/102721
Access Level:acceso abierto
Palabra clave:Dissociation energies
Predissociation
Energy transfer
Trajectory models
Dissociation
id ES_e7e0d93d2e8e0198523a88b6c1b79aa0
oai_identifier_str oai:digital.csic.es:10261/102721
network_acronym_str ES
network_name_str España
repository_id_str
spelling Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experimentGarcía Vela, AlbertoRubayo-Soneira, JesúsDelgado Barrio, GerardoVillarreal, PabloDissociation energiesPredissociationEnergy transferTrajectory modelsDissociationThe vibrational predissociation dynamics of the I2(B,v)-Ne2 complex is investigated for several vibrational levels of I2, using a quasiclassical trajectory approach. The time evolution of the population of nascent I2 fragments is calculated. A model is proposed which reproduces the results of the classical trajectories, and allows to obtain the lifetimes associated with the dissociation of the two van der Waals (vdW) bonds. The classical lifetimes are higher in general than the experimental ones of Zewail and co-workers [J. Chem. Phys. 97, 8048 (1992)]. The classical method appears to overestimate mechanisms of energy redistribution between the modes, which slow down the dissociation of the cluster. However, the behavior of the lifetimes with the initial iodine vibrational excitation is in very good agreement with experiment. A sequential path of fragmentation of the two weak bonds via direct predissociation is found to dominate, producing I2(B,v-2)+2Ne fragments. Although with smaller probability, alternative dissociation paths are observed involving statistical mechanisms of internal energy redistribution. In these paths, the energy initially transferred by the iodine heats the vdW modes without breaking the complex. Further energy transfer produces either simultaneous or sequential dissociation of the two weak bonds in a rather evaporative way, populating the v-2 and v-3 exit channels. © 1996 American Institute of Physics.This work was supported by DGICYT, Spain, under Grant No. PB92-0053, and by Comunidad Auto´noma de Madrid, under Grant No. 064/92.Peer ReviewedAmerican Institute of Physics2014201419962014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/102721reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglésinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1027212026-05-22T06:33:51Z
dc.title.none.fl_str_mv Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
title Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
spellingShingle Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
García Vela, Alberto
Dissociation energies
Predissociation
Energy transfer
Trajectory models
Dissociation
title_short Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
title_full Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
title_fullStr Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
title_full_unstemmed Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
title_sort Quasiclassical dynamics of the I2-Ne2 vibrational predissociation: A comparison with experiment
dc.creator.none.fl_str_mv García Vela, Alberto
Rubayo-Soneira, Jesús
Delgado Barrio, Gerardo
Villarreal, Pablo
author García Vela, Alberto
author_facet García Vela, Alberto
Rubayo-Soneira, Jesús
Delgado Barrio, Gerardo
Villarreal, Pablo
author_role author
author2 Rubayo-Soneira, Jesús
Delgado Barrio, Gerardo
Villarreal, Pablo
author2_role author
author
author
dc.subject.none.fl_str_mv Dissociation energies
Predissociation
Energy transfer
Trajectory models
Dissociation
topic Dissociation energies
Predissociation
Energy transfer
Trajectory models
Dissociation
description The vibrational predissociation dynamics of the I2(B,v)-Ne2 complex is investigated for several vibrational levels of I2, using a quasiclassical trajectory approach. The time evolution of the population of nascent I2 fragments is calculated. A model is proposed which reproduces the results of the classical trajectories, and allows to obtain the lifetimes associated with the dissociation of the two van der Waals (vdW) bonds. The classical lifetimes are higher in general than the experimental ones of Zewail and co-workers [J. Chem. Phys. 97, 8048 (1992)]. The classical method appears to overestimate mechanisms of energy redistribution between the modes, which slow down the dissociation of the cluster. However, the behavior of the lifetimes with the initial iodine vibrational excitation is in very good agreement with experiment. A sequential path of fragmentation of the two weak bonds via direct predissociation is found to dominate, producing I2(B,v-2)+2Ne fragments. Although with smaller probability, alternative dissociation paths are observed involving statistical mechanisms of internal energy redistribution. In these paths, the energy initially transferred by the iodine heats the vdW modes without breaking the complex. Further energy transfer produces either simultaneous or sequential dissociation of the two weak bonds in a rather evaporative way, populating the v-2 and v-3 exit channels. © 1996 American Institute of Physics.
publishDate 1996
dc.date.none.fl_str_mv 1996
2014
2014
2014
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/102721
url http://hdl.handle.net/10261/102721
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869422892861620224
score 15.198674

Similares en LA Referencia