Abstract
AbstractIn a comparative study, the doublet and quartet electronic states of the 2‐pyridone+ cation are calculated using the PBE0/6‐311+G(d,p) technique and the CASSCF and MRCI(+Q) methods in connection with the cc‐pVDZ and cc‐pVTZ Dunning's basis sets. Our data show that TD‐DFT describes quite well the vertical excitation energies of these electronic states, whereas, multiconfiguration methods should be used for the investigation of the fragmentation and the dynamics of this molecular species. This is related to the change of the nature of the wavefunction of these electronic states along the corresponding reactive coordinates not accounted for by TD‐DFT methods. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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