Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
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dc.date.accessioned
2019-05-06T08:43:22Z
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2019-05-06T08:43:22Z
dc.date.issued
2009
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1463-9076
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dc.description.abstract
Harmonic and anharmonic vibrational frequency calculations are reported for the most stable hydrogen bonded complexes formed between the hydroperoxyl radical and formic, acetic, nitric, and sulfuric acids which are of atmospheric interest. A comparison between the calculated IR spectra of the hydrogen bonded complexes with the corresponding separate monomers is also reported with the aim to facilitate a possible experimental identification of these complexes. The calculations have been carried out using the second-order vibrational perturbative treatment implemented by Barone applied to the PES obtained with the B3LYP functional using the 6-31+G(d,p) and 6-311+G(2d,2p) basis sets. Our calculations for the separate monomers predict vibrational frequencies with quite a good agreement with the experimental values. The anharmonic contribution results in differences of around 40 cm−1 with respect to the harmonic values; although in some cases involving highly anharmonic modes, these differences can rise up to 300 and 450 cm−1.
dc.description.sponsorship
Financial help was furnished by the Spanish Ministerio de Educación y Ciencia (MEC) projects no. CTQ2005-08797-C02-01/BQU and CTQ2008-03077/BQU and by the Catalan Department d’Universitats, Recerca i Societat de la Informació (DURSI) of the Generalitat de Catalunya project no. 2005SGR-00238
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12 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2008-06696/ES/MODELIZACION QUIMICO-CUANTICA MEJORADA DE PROCESOS EN EL ESTADO EXCITADO: EFECTOS DE ENTORNO Y SUPERFICIES PARA EL CONTROL COHERENTE/
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Versió postprint del document publicat a: https://doi.org/10.1039/b904736k
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© Physical Chemistry Chemical Physics, 2009, vol. 11, p. 6377-6388
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Articles publicats (D-Q)
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Tots els drets reservats
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Torrent Sucarrat, Miquel Anglada, Josep M. Luis Luis, Josep Maria 2009 Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes Physical Chemistry Chemical Physics 11 6377 6388
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dc.title
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
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info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
011065
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dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
1463-9084