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- W1992827341 abstract "A local continuum solvation theory, exactly treating electrostatic matching conditions on the boundary of a cavity occupied by a solute particle, is extended to cover time-dependent solvation phenomena. The corresponding integral equation is solved with a complex-valued frequency-dependent dielectric function ε(ω), resulting in a complex-valued ω-dependent reaction field. The inverse Fourier transform then produces the real-valued solvation energy, presented in the form of a time correlation function (TCF). We applied this technique to describe the solvation TCF for a benzophenone anion in Debye (acetonitrile) and two-mode Debye (dimethylformamide) solvents. For the Debye solvent the TCF is described by two exponential components, for the two-mode Debye solvent, by three. The overall dynamics in each case is longer than that given by the simple continuum model. We also consider a steady-state kinetic regime and the corresponding rate constant for adiabatic electron-transfer reactions. Here the boundary effect introduced within a frequency-dependent theory generates only a small effect in comparison with calculations made within the static continuum model." @default.
- W1992827341 created "2016-06-24" @default.
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- W1992827341 date "1998-01-15" @default.
- W1992827341 modified "2023-09-23" @default.
- W1992827341 title "An advanced dielectric continuum approach for treating solvation effects: Time correlation functions. I. Local treatment" @default.
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- W1992827341 doi "https://doi.org/10.1063/1.475472" @default.
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