Revisiting the thermochemistry of chlorine fluorides

Autores
Sánchez, Hernán Rubén
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClFn, n = 1–7; Cl₂F and Cl₃F₂) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides, the gold standard method of quantum chemistry (CCSD(T)) is not capable to predict enthalpy values nearing chemical accuracy if atomization scheme is used. This is underpinned by a thorough analysis of total atomization energy results and the inspection of multireference features of these compounds. Other thermodynamic quantities were also calculated at different temperatures. In order to complement the energetic description, elimination curves were studied through density functional theory as a computationally affordable alternative to highly correlated wave function-based methods.
Facultad de Ciencias Exactas
Instituto de Física de Líquidos y Sistemas Biológicos
Materia
Ciencias Exactas
Química
chlorine fluorides
static correlation
heats of formation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/125086
Acceder
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network_name_str SEDICI (UNLP)
spelling Revisiting the thermochemistry of chlorine fluoridesSánchez, Hernán RubénCiencias ExactasQuímicachlorine fluoridesstatic correlationheats of formationIn this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF<sub>n,</sub> n = 1–7; Cl₂F and Cl₃F₂) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides, the gold standard method of quantum chemistry (CCSD(T)) is not capable to predict enthalpy values nearing chemical accuracy if atomization scheme is used. This is underpinned by a thorough analysis of total atomization energy results and the inspection of multireference features of these compounds. Other thermodynamic quantities were also calculated at different temperatures. In order to complement the energetic description, elimination curves were studied through density functional theory as a computationally affordable alternative to highly correlated wave function-based methods.Facultad de Ciencias ExactasInstituto de Física de Líquidos y Sistemas Biológicos2017-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1930-1940http://sedici.unlp.edu.ar/handle/10915/125086enginfo:eu-repo/semantics/altIdentifier/issn/1096-987Xinfo:eu-repo/semantics/altIdentifier/issn/0192-8651info:eu-repo/semantics/altIdentifier/arxiv/1608.04404v2info:eu-repo/semantics/altIdentifier/pmid/28608507info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24838info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:10:39Zoai:sedici.unlp.edu.ar:10915/125086Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:10:40.192SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Revisiting the thermochemistry of chlorine fluorides
title Revisiting the thermochemistry of chlorine fluorides
spellingShingle Revisiting the thermochemistry of chlorine fluorides
Sánchez, Hernán Rubén
Ciencias Exactas
Química
chlorine fluorides
static correlation
heats of formation
title_short Revisiting the thermochemistry of chlorine fluorides
title_full Revisiting the thermochemistry of chlorine fluorides
title_fullStr Revisiting the thermochemistry of chlorine fluorides
title_full_unstemmed Revisiting the thermochemistry of chlorine fluorides
title_sort Revisiting the thermochemistry of chlorine fluorides
dc.creator.none.fl_str_mv Sánchez, Hernán Rubén
author Sánchez, Hernán Rubén
author_facet Sánchez, Hernán Rubén
author_role author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
chlorine fluorides
static correlation
heats of formation
topic Ciencias Exactas
Química
chlorine fluorides
static correlation
heats of formation
dc.description.none.fl_txt_mv In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF<sub>n,</sub> n = 1–7; Cl₂F and Cl₃F₂) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides, the gold standard method of quantum chemistry (CCSD(T)) is not capable to predict enthalpy values nearing chemical accuracy if atomization scheme is used. This is underpinned by a thorough analysis of total atomization energy results and the inspection of multireference features of these compounds. Other thermodynamic quantities were also calculated at different temperatures. In order to complement the energetic description, elimination curves were studied through density functional theory as a computationally affordable alternative to highly correlated wave function-based methods.
Facultad de Ciencias Exactas
Instituto de Física de Líquidos y Sistemas Biológicos
description In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF<sub>n,</sub> n = 1–7; Cl₂F and Cl₃F₂) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides, the gold standard method of quantum chemistry (CCSD(T)) is not capable to predict enthalpy values nearing chemical accuracy if atomization scheme is used. This is underpinned by a thorough analysis of total atomization energy results and the inspection of multireference features of these compounds. Other thermodynamic quantities were also calculated at different temperatures. In order to complement the energetic description, elimination curves were studied through density functional theory as a computationally affordable alternative to highly correlated wave function-based methods.
publishDate 2017
dc.date.none.fl_str_mv 2017-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/125086
url http://sedici.unlp.edu.ar/handle/10915/125086
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1096-987X
info:eu-repo/semantics/altIdentifier/issn/0192-8651
info:eu-repo/semantics/altIdentifier/arxiv/1608.04404v2
info:eu-repo/semantics/altIdentifier/pmid/28608507
info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24838
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
1930-1940
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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