Theoretical study of the thermochemistry of chlorine oxyfluorides

Autores
Sánchez, Hernán Rubén; del Pla, Julian
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through the atomization method. We propose that the differences are due to unusually large contributions to energy from higher excitations within the coupled cluster framework, and we tackle the problem by using a calculation scheme based on isodesmic reactions. Our suspicions are supported by results of static correlation diagnostics. Our final recommended values are in better agreement with the experimental data available. Other thermodynamic properties are also calculated.
Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: del Pla, Julian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
Chlorineoxyfluorides
Ccsd(T)
Isodesmic
Hof
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:11336/48377
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/48377
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network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the thermochemistry of chlorine oxyfluoridesSánchez, Hernán Rubéndel Pla, JulianChlorineoxyfluoridesCcsd(T)IsodesmicHofhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through the atomization method. We propose that the differences are due to unusually large contributions to energy from higher excitations within the coupled cluster framework, and we tackle the problem by using a calculation scheme based on isodesmic reactions. Our suspicions are supported by results of static correlation diagnostics. Our final recommended values are in better agreement with the experimental data available. Other thermodynamic properties are also calculated.Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: del Pla, Julian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaElsevier Science2016-10info: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/11336/48377Sánchez, Hernán Rubén; del Pla, Julian; Theoretical study of the thermochemistry of chlorine oxyfluorides; Elsevier Science; Chemical Physics Letters; 663; 10-2016; 16-200009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2016.09.045info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261416307175info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:42:05Zoai:ri.conicet.gov.ar:11336/48377instacron: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 14:42:05.387CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the thermochemistry of chlorine oxyfluorides
title Theoretical study of the thermochemistry of chlorine oxyfluorides
spellingShingle Theoretical study of the thermochemistry of chlorine oxyfluorides
Sánchez, Hernán Rubén
Chlorineoxyfluorides
Ccsd(T)
Isodesmic
Hof
title_short Theoretical study of the thermochemistry of chlorine oxyfluorides
title_full Theoretical study of the thermochemistry of chlorine oxyfluorides
title_fullStr Theoretical study of the thermochemistry of chlorine oxyfluorides
title_full_unstemmed Theoretical study of the thermochemistry of chlorine oxyfluorides
title_sort Theoretical study of the thermochemistry of chlorine oxyfluorides
dc.creator.none.fl_str_mv Sánchez, Hernán Rubén
del Pla, Julian
author Sánchez, Hernán Rubén
author_facet Sánchez, Hernán Rubén
del Pla, Julian
author_role author
author2 del Pla, Julian
author2_role author
dc.subject.none.fl_str_mv Chlorineoxyfluorides
Ccsd(T)
Isodesmic
Hof
topic Chlorineoxyfluorides
Ccsd(T)
Isodesmic
Hof
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through the atomization method. We propose that the differences are due to unusually large contributions to energy from higher excitations within the coupled cluster framework, and we tackle the problem by using a calculation scheme based on isodesmic reactions. Our suspicions are supported by results of static correlation diagnostics. Our final recommended values are in better agreement with the experimental data available. Other thermodynamic properties are also calculated.
Fil: Sánchez, Hernán Rubén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: del Pla, Julian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
description There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through the atomization method. We propose that the differences are due to unusually large contributions to energy from higher excitations within the coupled cluster framework, and we tackle the problem by using a calculation scheme based on isodesmic reactions. Our suspicions are supported by results of static correlation diagnostics. Our final recommended values are in better agreement with the experimental data available. Other thermodynamic properties are also calculated.
publishDate 2016
dc.date.none.fl_str_mv 2016-10
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/11336/48377
Sánchez, Hernán Rubén; del Pla, Julian; Theoretical study of the thermochemistry of chlorine oxyfluorides; Elsevier Science; Chemical Physics Letters; 663; 10-2016; 16-20
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48377
identifier_str_mv Sánchez, Hernán Rubén; del Pla, Julian; Theoretical study of the thermochemistry of chlorine oxyfluorides; Elsevier Science; Chemical Physics Letters; 663; 10-2016; 16-20
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2016.09.045
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261416307175
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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_ 1846082921042018304
score 13.22299

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