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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/130188
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dc.contributor.authorDalbouha, S.-
dc.contributor.authorSenent, María Luisa-
dc.contributor.authorKomiha, N.-
dc.date.issued2015-02-18-
dc.identifierdoi: 10.1063/1.4907941-
dc.identifierissn: 0021-9606-
dc.identifier.citationJournal of Chemical Physics 142: 074304 (2015)-
dc.identifier.urihttp://hdl.handle.net/10261/130188-
dc.description9 pags.; 3 figs.; 6 tabs.-
dc.description.abstract© 2015 AIP Publishing LLC. The low temperature spectra of the detectable species methyl hydroperoxide (CH3OOH) and three sulfur analogs, the two isomers of methanesulfenic acid (CH3SOH and CH3OSH) and the methyl hydrogen disulfide (CH3SSH), are predicted from highly correlated ab initio methods (CCSD(T) and CCSD(T)-F12). Rotational parameters, anharmonic frequencies, torsional energy barriers, torsional energy levels, and their splittings are provided. Our computed parameters should help for the characterization and the identification of these organic compounds in laboratory and in the interstellar medium.-
dc.description.sponsorshipThis research was supported by the MINECO of Spain Grant No. FIS2013-40626-P and by a Marie Curie International Research Staff Exchange Scheme Fellowship within the 7th European Community Framework Program under Grant No. PIRSES-GA-2012-31754. The authors acknowledge the COST Actions CM1002 CODECS and CM1401 “Our Astrochemical History.” The authors acknowledge the CTI (CSIC) and CESGA for computing facilities.-
dc.publisherAmerican Institute of Physics-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/31754-
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-40626-P-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.titleTheoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs-
dc.typeartículo-
dc.identifier.doi10.1063/1.4907941-
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.4907941-
dc.date.updated2016-03-16T12:33:27Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.contributor.funderEuropean Commission-
dc.contributor.funderEuropean Cooperation in Science and Technology-
dc.contributor.funderConsejo Superior de Investigaciones Científicas (España)-
dc.contributor.funderCentro de Supercomputación de Galicia-
dc.relation.csicSí-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000921es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003339es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.fulltextWith Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.openairetypeartículo-
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