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RESEARCH PRODUCT
Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach
Enrique OrtíMercedes RubioPedro M. ViruelaRosendo Pou-amérigoRafael Viruelasubject
Range (particle radiation)General Physics and AstronomyMolecular physicsSpectral lineHybrid functionalchemistry.chemical_compoundRadical ionchemistryComputational chemistryExcited stateDensity functional theoryPhysical and Theoretical ChemistryTetrathiafulvaleneExcitationdescription
Abstract The electronic spectra of tetrathiafulvalene and its radical cation have been studied within the framework of the time-dependent density functional theory by using a conventional hybrid functional. The behaviour of the method has been analyzed through the computed vertical excitation energies for the low-lying electronic excited states. Although the procedure provides a correct description of many of the features of the spectra, deviations in the range 0.4–0.7 eV have been obtained for several transitions, from which one can conclude misleading assignments.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-02-01 | Chemical Physics Letters |