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7
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84971213363
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edited by H. Ratajczak and W. H. Orville-Thomas (Wiley, New York, 1980)
-
Molecular Interactions
, vol.12
-
-
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91
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1542382717
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The many-body solvent coordinate commonly used in the context of charge-transfer processes in solution is [formula omitted], i.e., the difference in solutesolvent interaction energies, when the solute has either the reactant or the product charge distribution (see also Sec. IIB)
-
See, for example
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(1986)
J. Chem. Phys.
, vol.84
, pp. 4938
-
-
Warshel, A.1
Hwang, J.K.2
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110
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0043141259
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For discussions of the valence-bond perspective in connection with em pirical methods (the so-called EVB method) for defining microscopic reaction potentials, see
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(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 6218
-
-
Warshel, A.1
Weiss, R.M.2
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129
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0004214211
-
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edited by P. Schuster, G. Zundel, and C. Sandorfy (Elsevier, Amsterdam see also Ref. 40, and references therein
-
(1976)
The Hydrogen Bond
, vol.1-3
-
-
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144
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85034918973
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For a discussion of the connection of the dynamics of a time dependent friction and solvation dynamics per se—as experimentally measured in time dependent fluorescence experiments
-
see J. T. Hynes, in Ultrafast Dynamics of Chemical Systems, edited by J. D. Simon (Kluwer, Dordrecht)
-
(1994)
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-
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179
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0011782019
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-
Although we have determined that the time dependence of the solvent friction plays little role in the reaction transmission coefficient (cf. Table II), it is nonetheless of some interest to estimate the solvent electronic polarization influence on the friction constant, Eq. (4.10), which enters the Kramers theory prediction Eq. (4.10) for K. For this purpose, we employ a simple dielectric continuum model according to which the solvent friction (per mass) is [formula omitted], where [formula omitted] is the solvent longitudinal dielectric relaxation time, proportional to the ratio of the high frequency and low frequency solvent dielectric constants [formula omitted] and [formula omitted] As described in the text, standard MD procedures in effect assign the value [formula omitted] (instead of [formula omitted]), so that the friction constant is underestimated by a factor of 2
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 370
-
-
Hynes, J.T.1
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