Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3 and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis...

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Autores: Senent, María Luisa, Domínguez-Gómez, R., Carvajal, Miguel, Kleiner, I.
Tipo de recurso: artículo
Fecha de publicación:2013
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/103790
Acceso en línea:http://hdl.handle.net/10261/103790
Access Level:acceso abierto
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spelling Highly correlated ab initio study of the Far Infrared Spectra of Methyl AcetateSenent, María LuisaDomínguez-Gómez, R.Carvajal, MiguelKleiner, I.Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3 and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm-1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm-1 (C-CH3) and 413.1 cm-1 (O-CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm-1 (C-CH3), 136.1 cm-1 (O-CH3) and 175.8 cm-1 (C-O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data. © 2013 American Institute of PhysicsThis work has been supported by the Ministerio de Economía y Competividad of Spain, through Grant Nos. AYA2008-00446 (Plan Nacional I + D + I (2004–2007)) and FIS2011-28738-C02-02, and computing resources of CESGA. Also this work is partly supported by a joint project within the framework of a CNRS (France) and CSIC (Spain) agreement (Code No.: 2011 FR0018). Peer ReviewedAmerican Institute of Physics2014201420132014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/103790reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglésinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1037902026-05-22T06:33:51Z
dc.title.none.fl_str_mv Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
title Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
spellingShingle Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
Senent, María Luisa
title_short Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
title_full Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
title_fullStr Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
title_full_unstemmed Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
title_sort Highly correlated ab initio study of the Far Infrared Spectra of Methyl Acetate
dc.creator.none.fl_str_mv Senent, María Luisa
Domínguez-Gómez, R.
Carvajal, Miguel
Kleiner, I.
author Senent, María Luisa
author_facet Senent, María Luisa
Domínguez-Gómez, R.
Carvajal, Miguel
Kleiner, I.
author_role author
author2 Domínguez-Gómez, R.
Carvajal, Miguel
Kleiner, I.
author2_role author
author
author
description Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3 and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm-1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm-1 (C-CH3) and 413.1 cm-1 (O-CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm-1 (C-CH3), 136.1 cm-1 (O-CH3) and 175.8 cm-1 (C-O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data. © 2013 American Institute of Physics
publishDate 2013
dc.date.none.fl_str_mv 2013
2014
2014
2014
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/103790
url http://hdl.handle.net/10261/103790
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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