Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods

10 pags., 4 figs., 5 tabs.

Detalhes bibliográficos
Autores: Dalbouha, S., Al-Mogren, M.M., Senent, María Luisa
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/261428
Acesso em linha:http://hdl.handle.net/10261/261428
Access Level:acceso abierto
Palavra-chave:Acetone
Ab initio
Spectrum
Isotopologues
Torsion-rotation
Far-infrared
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spelling Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio MethodsDalbouha, S.Al-Mogren, M.M.Senent, María LuisaAcetoneAb initioSpectrumIsotopologuesTorsion-rotationFar-infrared10 pags., 4 figs., 5 tabs.Geometric and spectroscopic parameters are determined using explicitly correlated coupled cluster ab initio calculations (CCSD(T)-F12) for five monosubstituted isotopologues of acetone containing 18O, 13C, and D. The far-infrared region is explored with a variational procedure of reduced dimensionality that takes the interconversion of the nine minima of the potential energy surface into consideration. The methyl torsional barrier of the main isotopologue, computed to be 245.7 cm-1, varies slightly with the isotopic substitution. In the monodeuterated species, the two inequivalent internal rotors are hindered by two inequivalent barriers of 244.0 and 244.7 cm-1. The torsional fundamentals of the main variety are localized at 78.636 cm-1 (ν12) and 128.904 cm-1 (ν17). The differences between splitting components are lower than 0.02 and 0.2 cm-1 in the main isotopologue and in the isotopologues containing 18O and 13C, respectively. In the monodeuterated species the subcomponents are separated by ∼15 cm-1.This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Skłodowska-Curie Grant Agreement No. 872081. This research was supported by the Ministerio de Ciencia, Innovación y Universidades of Spain through the Grants EIN2019-103072 and FIS2016-76418-P. This work has received funding from the CSIC i-coop+2018 Program under the Reference Number COOPB20364. The authors acknowledge the CTI (CSIC), CESGA, and the “Red Española de Computación” for Grants AECT-2020-2-0008 and RES-AECT2020-3-0011 for the computing facilities.American Chemical SocietyEuropean CommissionMinisterio de Ciencia, Innovación y Universidades (España)Ministerio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas (España)CSIC - Centro Técnico de Informática (CTI)Red Española de SupercomputaciónConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2022202220212022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/261428reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/872081info:eu-repo/grantAgreement/MICIU//EIN2019-103072info:eu-repo/grantAgreement/MINECO//FIS2016-76418-Phttp://dx.doi.org/10.1021/acsearthspacechem.1c00010Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2614282026-05-22T06:33:51Z
dc.title.none.fl_str_mv Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
title Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
spellingShingle Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
Dalbouha, S.
Acetone
Ab initio
Spectrum
Isotopologues
Torsion-rotation
Far-infrared
title_short Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
title_full Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
title_fullStr Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
title_full_unstemmed Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
title_sort Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3-CO-CH3) from Explicitly Correlated Ab Initio Methods
dc.creator.none.fl_str_mv Dalbouha, S.
Al-Mogren, M.M.
Senent, María Luisa
author Dalbouha, S.
author_facet Dalbouha, S.
Al-Mogren, M.M.
Senent, María Luisa
author_role author
author2 Al-Mogren, M.M.
Senent, María Luisa
author2_role author
author
dc.contributor.none.fl_str_mv European Commission
Ministerio de Ciencia, Innovación y Universidades (España)
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas (España)
CSIC - Centro Técnico de Informática (CTI)
Red Española de Supercomputación
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Acetone
Ab initio
Spectrum
Isotopologues
Torsion-rotation
Far-infrared
topic Acetone
Ab initio
Spectrum
Isotopologues
Torsion-rotation
Far-infrared
description 10 pags., 4 figs., 5 tabs.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/261428
url http://hdl.handle.net/10261/261428
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/872081
info:eu-repo/grantAgreement/MICIU//EIN2019-103072
info:eu-repo/grantAgreement/MINECO//FIS2016-76418-P
http://dx.doi.org/10.1021/acsearthspacechem.1c00010
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
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score 15.812429

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