Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach.

Rosendo Pou-Amérigo, Pedro M. Viruela, Rafael Viruela, Mercedes Rubio y Enrique Ortí.

Chemical Physics Letters, 352(5-6) (2002) 491-498.


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 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.


Más información