期刊
CHEMICAL PHYSICS LETTERS
卷 429, 期 1-3, 页码 147-152出版社
ELSEVIER
DOI: 10.1016/j.cplett.2006.08.028
关键词
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The visible absorption spectra of a series of diarylethene dyes have been evaluated by using a time-dependent density functional theory approach, explicitly taking into account bulk solvent effects. A complete basis set/functional methodological study has been performed. Using the PBE0 functional with the 6-311+G(2d,p) atomic basis set, we got a nice agreement between theoretical and experimental electronic transition energies for a 15 compound-set. The mean absolute error is limited to 0.13 eV and can further be reduced by a factor 4. On the contrary, the ZINDO//AM1 approach produces inconsistent absorption energies. (c) 2006 Elsevier B.V. All rights reserved.
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