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dc.date.accessioned 2019-10-02T12:27:10Z
dc.date.available 2019-10-02T12:27:10Z
dc.date.issued 2010
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/82451
dc.description.abstract The UV-visible absorption spectrum of the recently reported CF3OSO3 radical has been studied by using the time-dependent generalization of the density functional theory (TDDFT). For this a set of eleven hybrid functionals combined with the 6-311+G(3df) basis set were employed. The main features of the three experimental absorption bands of CF3OSO3 recorded over the 220-530 nm range are well reproduced by the calculations. A dissociation enthalpy for the CF3O-SO3 bond of 19.1 kcal mol-1 is predicted at the BAC-G3MP2//B3LYP/6-311+G(3df) level of theory. en
dc.format.extent 720-724 es
dc.language en es
dc.subject Absorption Spectra es
dc.subject Bond Dissociation Energy es
dc.subject CF3OSO3 es
dc.subject Functional Theory es
dc.subject Time-Dependent Density es
dc.title Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical en
dc.type Articulo es
sedici.identifier.other eid:2-s2.0-77955959548 es
sedici.identifier.other doi:10.1515/zna-2010-8-914 es
sedici.identifier.issn 0932-0784 es
sedici.creator.person Cobos, Carlos Jorge es
sedici.creator.person Croce, Adela Ester es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences es
sedici.relation.journalVolumeAndIssue vol. 65, no.8-9 es


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Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)