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26844523807
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note
-
Another choice would be to calculate the reactant population using a dividing surface in the proton coordinate (here, the proton expectation value). We have found that the reactant population defined in this way is identical to that obtained using a dividing surface in the solvent coordinate, eq 8. That is, the proton position fully tracks the solvent coordinate.
-
-
-
-
103
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85051912954
-
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note
-
cav = 12 Å at ∼11-12 Å from the cavity wall is due to a single solvent molecule located in the center of the cavity. The small volumes of the histogram bins nearest the cavity center give the very large densities.
-
-
-
-
109
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26844564467
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note
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2 contributed. An accurate fit of this form likely requires more extensive data than presented in Figure 6.
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-
-
-
110
-
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26844537474
-
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note
-
Note that the percentage of nonreactive trajectories does not (and should not be expected to) precisely correspond to the equilibrium reactant populations given in Table 1. The equilibrium populations are obtained by fitting the time-dependent reaction population rather than counting trajectories, and those populations (unlike the percentages in Table 2) are based on only the solvent coordinate value.
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