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50
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0037729104
-
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note
-
As used here, "zone" refers to a zone of fixed dielectric constant, which is general may involve spatially disjoint components (e.g., as in the case of zone 1, displayed in Figure 1).
-
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-
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51
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0031886681
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note
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These "image effects" are implicitly included in calculations carried out with the Delphi II code, which uses a scalar charge density/electrostatic potential formulation, equivalent to one based on displacement fields.
-
-
-
-
53
-
-
0038405150
-
-
note
-
The result of 51.3 kcal/mol, based on a single "snapshot" structure, is very close to the mean value given in Table 1.
-
-
-
-
54
-
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0038743265
-
-
note
-
The Boltzmann factor in eq 1 contains only a reorganization contribution, because ΔG° = 0 for the thermoneutral charge shift processes dealt with here.
-
-
-
-
56
-
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0037729093
-
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note
-
6 + ... should be added to eq 7 when the spheres come into contact or begin to overlap.
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