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M. V. Basilevsky, F. V. Grigoriev, O. Yu. Kupervasser. Specific features of the dielectric continuum solvation model with a position-dependent permittivity function. // J. Phys. Chem. B. 2010. V. 114, P. 16427-16435.
We consider a modified formulation for the recently developed new approach in the continuum salvation 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.
Ключевые слова:
Continuum solvent model, Poisson equation, polarizable continuum model, Maxwell equations, spherical cavity, excluded volume
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