화학공학소재연구정보센터
Chemical Physics Letters, Vol.352, No.5-6, 491-498, 2002
Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach
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. (C) 2002 Elsevier Science B.V. All rights reserved.