Exact quantum dynamics developments for floppy molecular systems and complexes

[EN]Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their funda...

Descripción completa

Detalles Bibliográficos
Autores: Mátyus, Edit, Martín Santa Daría, Alberto, Avila, Gustavo
Tipo de recurso: artículo
Estado:Versión enviada para evaluación y publicación
Fecha de publicación:2023
País:España
Institución:Universidad de Salamanca (USAL)
Repositorio:GREDOS. Repositorio Institucional de la Universidad de Salamanca
OAI Identifier:oai:gredos.usal.es:10366/170043
Acceso en línea:http://hdl.handle.net/10366/170043
Access Level:acceso abierto
Palabra clave:Exact quantum dynamics
Floppy systems
Rovibrational method
GENIUSH code
id ES_a4bc56d8a46c5da4e10d271b2341ca24
oai_identifier_str oai:gredos.usal.es:10366/170043
network_acronym_str ES
network_name_str España
repository_id_str
spelling Exact quantum dynamics developments for floppy molecular systems and complexesMátyus, EditMartín Santa Daría, AlbertoAvila, GustavoExact quantum dynamicsFloppy systemsRovibrational methodGENIUSH code[EN]Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundamen- tally correct and detailed description can be obtained by solving the nuclear Schr¨odinger equation on a potential energy surface. Many of the chemically interesting processes involve quantum nu- clear motions which are ‘delocalized’ over multiple potential energy wells. These ‘large-amplitude’ motions in addition to the high dimensionality of the vibrational problem represent challenges to the current (ro)vibrational methodology. A review of the quantum nuclear motion methodology is provided, current bottlenecks of solving the nuclear Schr¨odinger equation are identified, and solu- tion strategies are reviewed. Technical details, computational results, and analysis of these results in terms of limiting models and spectroscopically relevant concepts are highlighted for selected numerical examples.ROYAL SOC CHEMISTRY202620262023info:eu-repo/semantics/articleinfo:eu-repo/semantics/submittedVersionapplication/pdfhttp://hdl.handle.net/10366/170043reponame:GREDOS. Repositorio Institucional de la Universidad de Salamancainstname:Universidad de Salamanca (USAL)InglésSwiss National Science Foundation (PROMYS Grant, No. IZ11Z0 166525)Attribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:gredos.usal.es:10366/1700432026-06-07T06:28:51Z
dc.title.none.fl_str_mv Exact quantum dynamics developments for floppy molecular systems and complexes
title Exact quantum dynamics developments for floppy molecular systems and complexes
spellingShingle Exact quantum dynamics developments for floppy molecular systems and complexes
Mátyus, Edit
Exact quantum dynamics
Floppy systems
Rovibrational method
GENIUSH code
title_short Exact quantum dynamics developments for floppy molecular systems and complexes
title_full Exact quantum dynamics developments for floppy molecular systems and complexes
title_fullStr Exact quantum dynamics developments for floppy molecular systems and complexes
title_full_unstemmed Exact quantum dynamics developments for floppy molecular systems and complexes
title_sort Exact quantum dynamics developments for floppy molecular systems and complexes
dc.creator.none.fl_str_mv Mátyus, Edit
Martín Santa Daría, Alberto
Avila, Gustavo
author Mátyus, Edit
author_facet Mátyus, Edit
Martín Santa Daría, Alberto
Avila, Gustavo
author_role author
author2 Martín Santa Daría, Alberto
Avila, Gustavo
author2_role author
author
dc.subject.none.fl_str_mv Exact quantum dynamics
Floppy systems
Rovibrational method
GENIUSH code
topic Exact quantum dynamics
Floppy systems
Rovibrational method
GENIUSH code
description [EN]Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundamen- tally correct and detailed description can be obtained by solving the nuclear Schr¨odinger equation on a potential energy surface. Many of the chemically interesting processes involve quantum nu- clear motions which are ‘delocalized’ over multiple potential energy wells. These ‘large-amplitude’ motions in addition to the high dimensionality of the vibrational problem represent challenges to the current (ro)vibrational methodology. A review of the quantum nuclear motion methodology is provided, current bottlenecks of solving the nuclear Schr¨odinger equation are identified, and solu- tion strategies are reviewed. Technical details, computational results, and analysis of these results in terms of limiting models and spectroscopically relevant concepts are highlighted for selected numerical examples.
publishDate 2023
dc.date.none.fl_str_mv 2023
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/submittedVersion
format article
status_str submittedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10366/170043
url http://hdl.handle.net/10366/170043
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Swiss National Science Foundation (PROMYS Grant, No. IZ11Z0 166525)
dc.rights.none.fl_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv ROYAL SOC CHEMISTRY
publisher.none.fl_str_mv ROYAL SOC CHEMISTRY
dc.source.none.fl_str_mv reponame:GREDOS. Repositorio Institucional de la Universidad de Salamanca
instname:Universidad de Salamanca (USAL)
instname_str Universidad de Salamanca (USAL)
reponame_str GREDOS. Repositorio Institucional de la Universidad de Salamanca
collection GREDOS. Repositorio Institucional de la Universidad de Salamanca
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869415539866075136
score 15,811543

Similares en LA Referencia