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Reorganization energy of electron transfer processes in ionic fluids: A molecular Debye-Hückel approach
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10.1063/1.4794790
/content/aip/journal/jcp/138/11/10.1063/1.4794790
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4794790
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic Marcus free energy curves A(x; M) for a reactant (M = R) and a product (M = P).

Image of FIG. 2.
FIG. 2.

Dependence of reorganization energies λ on the site distance r 12 of a diatomic solute with charge q = 0. Results from average information of MD simulations (EXPA) (square), our MDH theory (diamond), and DH theory (star) are presented with symbols. The lines are guides to the eye.

Image of FIG. 3.
FIG. 3.

Dependence of reorganization energies λ on the charge q of a diatomic solute with site distance r 12 = 6 Å. Results from average information of MD simulations (EXPA) (square), our MDH theory (diamond), and DH theory (star) are presented with symbols. The lines are guides to the eye.

Image of FIG. 4.
FIG. 4.

Dependence of reorganization energies λ on the solvent-solute diameter σ so . Results from average information of MD simulations (EXPA) (square), our MDH theory (diamond), and DH theory (star) are presented with symbols. The lines are guides to the eye.

Image of FIG. 5.
FIG. 5.

Dependence of reorganization energies λ on the reactant charge q. Results from average information of MD simulations (EXPA) (square), our MDH theory (diamond), and DH theory (star) are presented with symbols. The lines are guides to the eye.

Image of FIG. 6.
FIG. 6.

A schematic diagram for two spherical ions (i = 1, 2) with charge q i and radius a i in an ionic fluid. R is the center-to-center distance, (r 1, θ1) and (r 2, θ2) are the coordinate systems from spheres 1 and 2, respectively. 39

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/content/aip/journal/jcp/138/11/10.1063/1.4794790
2013-03-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reorganization energy of electron transfer processes in ionic fluids: A molecular Debye-Hückel approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4794790
10.1063/1.4794790
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