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0012919094
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(preprint, provided as a private communication)
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S. Steenken and P. Neta (preprint, provided as a private communication).
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0004267521
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Vibronic Coupling
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S. Tsuzuki and P. L. Hans, J. Chem. Phys. 114, 3949 (2000). These authors present a critical evaluation of PW91 density function theory for hydrogen bonding in the gas phase and find it better than other commonly used DFT procedures. Their results are not very sensitive to the basis set.
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26844534384
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52
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0012975284
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note
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Polarized basis sets with d functions added on carbon (C) atoms (6-31G*) and also p functions on hydrogen (H) atoms (6-31G**), and relatively larger basis sets with diffuse functions on C and H (6-31 + G**) (see Ref. 29).
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-
-
-
54
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-
0012971052
-
-
note
-
-1. The Wilson mode 7a also involves some stretching of these bonds and therefore it is moderately enhanced.
-
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55
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0031587891
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58
-
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0012963815
-
-
note
-
Hydrate model is a gas-phase model in which the position of the water molecules is static. In liquid water, the water molecules hydrogen-bonding with solute radical are hydrogen bonded to other water molecules also and continuously exchange with the bulk water. Therefore hydrogen bonding in an aqueous radical would be weaker than in a radical hydrate. Also, the vibrations of the water molecules in a radical hydrate couple with the radical vibrations and alter some frequencies. Such couplings are rare in aqueous solution.
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-
-
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60
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0029915467
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G. N. R. Tripathi, Y. Su, J. Bentley, R. W. Fessenden, and P.-Y. Jiang, ibid. 118, 2245 (1996)
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64
-
-
0012961828
-
-
note
-
- (see Ref. 39) and that limitation is acknowledged.
-
-
-
-
65
-
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0012919444
-
-
note
-
The calculated dipole moments include the effect of charge transfer between the radical and water molecules in radical-water complex. A charge transfer of this kind is unrealistic in aqueous solution where the water molecules are not static. However, charge polarization due to hydrogen bonding may occur even in a dynamic model of hydrogen bonding.
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-
-
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66
-
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0013020572
-
-
note
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2) agree well with the experimental frequencies given in Table I.
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-
-
-
67
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0001263409
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68
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0012919096
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-
note
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Onsager's solvent reaction field model takes into consideration the overall dipole moment of the solute and ignores polarity of the individual bonds. The solvent effect is likely to be underestimated in this model.
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73
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0040520014
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Forsberg, N.5
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74
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0013020573
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-
note
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•. Experimental evidence favors the higher frequency mode to have more 8b character.
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