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more..
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26
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0032569190
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note
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We note that, while several recent studies have demonstrated the ability of DFT to reproduce adequately the electronic structure and potential energy surfaces of strongly coupled mixed-valence systems (e.g. V. Barone, A. Bencini, I. Ciofini, C. A. Daul and F. Totti, J. Am. Chem. Soc., 1998, 120, 8357), in the case of weakly coupled systems DFT calculations can result in an overstabilization of delocalized states and calculations at a multiconfigurational level might then be required.
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27
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0012676423
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note
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The difference in the excited-state energies of the syn- and anti-conformers is about 0.02 eV; for each conformer, the excited-state dipole moment is similar to that for the ground state.
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28
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0037055014
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note
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A similar procedure is commonly used to derive the reorganization energy from photoelectron spectroscopy measurements (e.g. N. E. Gruhn, D. A. da Silva Filho, T. G. Bill, M. Malagoli, V. Coropceanu, A. Kahn and J.-L. Brédas,J. Am. Chem. Soc., 2002, 124, 7918).
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0037019546
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V. Coropceanu, M. Malagoli, J. M. André and J.-L. Brédas, J. Am. Chem. Soc., 2002, 124, 10519.
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Coropceanu, V.1
Malagoli, M.2
André, J.M.3
Brédas, J.-L.4
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30
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0000073758
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R. D. Williams, J. T. Hupp, M. T. Ramm and S. F. Nelsen, J. Phys. Chem. A, 1999, 103, 11172.
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J. Phys. Chem. A
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Williams, R.D.1
Hupp, J.T.2
Ramm, M.T.3
Nelsen, S.F.4
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