Theoretical studies of dielectric solvation dynamics

Xueyu Song
1999 Simulation and theory of electrostatic interactions in solution  
Using a dynamical Gaussian model of solvation, we have developed a phenomenological theory of solvation dynamics. This theory is applied to compute the solvation dynamics correlation function for solutes in various solvents from timedependent Stokes shift experiments and to compute the peak shift as a function of population period from three-pulse photon-echo experiments. Employing a quantum chemical estimate of the solute's charge distribution, the Pdchards-Lee estimate of its van der Waals
more » ... face, and the measured frequency dependent dielectric constant of the pure solvent, we found the calculated results agree closely with those determined by experiments.
doi:10.1063/1.1301540 fatcat:ek3ir4nnm5cmha4a4am7c5llva