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. 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.
Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Materia
Chlorine Fluorides
Heats of Formation
Static Correlation
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:11336/57419
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/57419
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network_name_str CONICET Digital (CONICET)
spelling Revisiting the thermochemistry of chlorine fluoridesSánchez, Hernán RubénChlorine FluoridesHeats of FormationStatic Correlationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In 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. 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.Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaJohn Wiley & Sons Inc2017-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/57419Sánchez, Hernán Rubén; Revisiting the thermochemistry of chlorine fluorides; John Wiley & Sons Inc; Journal Of Computational Chemistry; 38; 22; 8-2017; 1930-19400192-8651CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24838info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24838info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:36:39Zoai:ri.conicet.gov.ar:11336/57419instacron: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:34982025-10-15 14:36:39.949CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
Chlorine Fluorides
Heats of Formation
Static Correlation
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 Chlorine Fluorides
Heats of Formation
Static Correlation
topic Chlorine Fluorides
Heats of Formation
Static Correlation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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. 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.
Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
description 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. 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
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/11336/57419
Sánchez, Hernán Rubén; Revisiting the thermochemistry of chlorine fluorides; John Wiley & Sons Inc; Journal Of Computational Chemistry; 38; 22; 8-2017; 1930-1940
0192-8651
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57419
identifier_str_mv Sánchez, Hernán Rubén; Revisiting the thermochemistry of chlorine fluorides; John Wiley & Sons Inc; Journal Of Computational Chemistry; 38; 22; 8-2017; 1930-1940
0192-8651
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24838
info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24838
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
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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
_version_ 1846082833744920576
score 13.22299

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