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dc.contributor.authorSenent, M. L.
dc.contributor.authorDomínguez Gómez, R.
dc.contributor.authorCarvajal Zaera, Miguel 
dc.contributor.authorKleiner, I.
dc.date.accessioned2013-04-26T11:39:03Z
dc.date.available2013-04-26T11:39:03Z
dc.date.issued2013-01
dc.identifier.citationSenent, M.L., Domínguez Gómez, R., Carvajal Zaera, M., Kleiner, I.: "Highly correlated ab initio study of the far infrared spectra of methyl acetate". Journal of Chemical Physics. Vol. 138 (2013). ISSN 0021-9606en_US
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690 (en línea)
dc.identifier.urihttp://hdl.handle.net/10272/6563
dc.description.abstractHighly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3 COOCH3, 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.en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.otherAb initio calculationseng
dc.subject.otherInfrared spectraeng
dc.subject.otherIsotopeseng
dc.subject.otherOperations researcheng
dc.subject.otherOrganic compoundseng
dc.subject.otherPotential energy surfaceseng
dc.subject.otherRotational isomerismeng
dc.subject.otherRotational-vibrational stateseng
dc.titleHighly correlated ab initio study of the far infrared spectra of methyl acetateen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1063/1.4789413
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess


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