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The "classical" treatment of solvent Stokes' shifts has been with us for 50 years or more. Twenty-five years ago, aided by new statistical mechanical underpinnings of liquid-state theory, Chandler and others [Thompson, M.; Schweizer, K.; Chandler, D. J. Chem. Phys. 1982, 76, 1128-1135. Schweizer, K.; Chandler, D. J. Chem. Phys. 1983, 78, 4118-4125. Song, X.; Chandler, D.; Marcus, R. J. Phys. Chem. 1996, 100, 11954-959.] developed newer approaches to predicting solvent shifts. I employ these here in a direct comparison with the older methods for three molecules of general interest in four different solvents. I also suggest new routes to future methods that may retain the advantages of both methods.

the journal of physical chemistry. a/the journal of physical chemistry. a.

Solvent Stokes’ Shifts Revisited: Application and Comparison of Thompson−Schweizer−Chandler−Song−Marcus Theories with Ooshika−Bakshiev−Lippert Theories