Article
Dielectric solvation dynamics of molecules of arbitrary shape and charge distribution
The Journal of Chemical Physics
(1997)
Abstract
A new perspective of dielectric continuum theory is discussed. From this perspective a dynamical generalization of a boundary element algorithm is derived. This generalization is applied to compute the solvation dynamicsrelaxation function for chromophores in various solvents. Employing quantum chemical estimates of the chromophore’s charge distribution, the Richards–Lee estimate of its van der Waals surface, and the measured frequency dependent dielectric constant of the pure solvent, the calculated relaxation functions agree closely with those determined by experiments.
Disciplines
Publication Date
November 3, 1997
DOI
10.1063/1.475644
Publisher Statement
This article is from The Journal of Chemical Physics, 108(6); 2594-2551. Doi: 10.1063/1.475644. Posted with permission.
Citation Information
Xueyu Song and David Chandler. "Dielectric solvation dynamics of molecules of arbitrary shape and charge distribution" The Journal of Chemical Physics Vol. 108 Iss. 6 (1997) p. 2594 - 2551 Available at: http://works.bepress.com/xueyu-song/46/