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Updated: Aug 19, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
On the microscopic theory of polar solvation dynamics
1Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA. dmitrym@asu.edu
Abstract:
A microscopic model of the time-resolved Stokes shift is developed. The model calculates the solvation dynamics by combining the atomic resolution of the solute structure with dipolar dynamics from the polarization structure factors of the homogeneous solvent. Calculations are made for coumarin 153 and quinoxaline optical dyes with atomic geometries and charge distributions taken from quantum calculations. Stokes shift dynamics is calculated and compared to experiment in high-temperature acetonitrile and methanol and in low-temperature 2-methyl-tetrahydrofurane using dielectric relaxation data from experiment.
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