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 |
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Format: | Artikel |
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. |
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ISSN: | 1520-6106 1520-5207 |
DOI: | 10.1021/jp103239g |