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11344268865
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note
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12.
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-
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-
45
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0034645586
-
-
These remarks apply to the ground electronic state. They would not apply for example in an excited electronic state in the neighborhood of a conical intersection involving the proton coordinate; see, e.g.: Granucci, G.; Hynes, J. T.; Millíe, P.; Tran-Thi, T.-H. J. Am. Chem. Soc. 2000, 122, 12235.
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0032234424
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49
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53
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11344259221
-
-
note
-
20 by a relaxation free energy difference, from a product electronic diabatic state-reached in a Franck-Condon electronic excitation from the equilibrium reactanl solvent position on the reactant electronic diabatic surface - to the equilibrium product solvent position.
-
-
-
-
57
-
-
11344289401
-
-
note
-
eq is equivalent to ΔX in ref 9.
-
-
-
-
58
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11344255980
-
-
note
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1 and it would specifically include a reorganization energy for the H-bond mode. However, we do not carry out this generalization but continue to employ the EDi PT description currently used to analyze tunneling PT data.
-
-
-
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61
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11344284058
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note
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211 = 1.
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-
-
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62
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11344263544
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note
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n
-
-
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64
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11344258823
-
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note
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14,23-27
-
-
-
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66
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11344275917
-
-
note
-
∞ = 2. z describes the orientational polarization of the solvent configuration and corresponds to the solute dipole moment that the solvent configuration would be equilibrated to if there were equilibrium solvation, which in general there is not.
-
-
-
-
67
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11344273134
-
-
note
-
RXN = 0.
-
-
-
-
68
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11344265639
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note
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AQLS. See ref 22 for a possible extension of EDi PT to include a neoclassical H-bond mode.
-
-
-
-
69
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11344255981
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note
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-1.
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