Specific Features of the Dielectric Continuum Solvation Model with a Position-Dependent Permittivity Function

We consider a modified formulation for the recently developed new approach in the continuum solvation theory (Basilevsky, M. V.; Grigoriev, F. V.; Nikitina, E. A.; Leszczynski, J. J. Phys. Chem. B 2010, 114, 2457) which is based on the exact solution of the electrostatic Poisson equation with the sp...

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Veröffentlicht in:The journal of physical chemistry. B 2010-12, Vol.114 (49), p.16427-16435
Hauptverfasser: Basilevsky, M. V, Grigoriev, F. V, Kupervasser, O. Yu
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Sprache:eng
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Zusammenfassung:We consider a modified formulation for the recently developed new approach in the continuum solvation theory (Basilevsky, M. V.; Grigoriev, F. V.; Nikitina, E. A.; Leszczynski, J. J. Phys. Chem. B 2010, 114, 2457) which is based on the exact solution of the electrostatic Poisson equation with the space-dependent dielectric permittivity. Its present modification ensures the property curl E = 0 for the electric strength field E inherent to this solution, which is the obligatory condition imposed by Maxwell equations. The illustrative computation is made for the model system of the point dipole immersed in a spherical cavity of excluded volume.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp103239g