Dielectric solvation dynamics of molecules of arbitrary shape and charge distribution

摘要

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 dynamics relaxation 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. (C) 1998 American Institute of Physics. [References: 32]