dc.creator | Cobos, Carlos Jorge | |
dc.creator | Croce, Adela Ester | |
dc.date | 2010 | |
dc.date | 2019-10-02T12:27:10Z | |
dc.identifier | http://sedici.unlp.edu.ar/handle/10915/82451 | |
dc.identifier | issn:0932-0784 | |
dc.description | 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. | |
dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
dc.format | application/pdf | |
dc.format | 720-724 | |
dc.language | en | |
dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
dc.rights | Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) | |
dc.subject | Química | |
dc.subject | Absorption Spectra | |
dc.subject | Bond Dissociation Energy | |
dc.subject | CF3OSO3 | |
dc.subject | Functional Theory | |
dc.subject | Time-Dependent Density | |
dc.title | Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical | |
dc.type | Articulo | |
dc.type | Articulo | |