Ultrafast solvation dynamics: Molecular explanation of computer simulation results in a simple dipolar solvent

Bagchi, B.; Chandra, A.
October 1992
Journal of Chemical Physics;10/1/1992, Vol. 97 Issue 7, p5126
Academic Journal
Recently Perera and Berkowitz [J. Chem Phys. 96, 3092 (1992)] and Neria and Nitzan [J. Chem. Phys. 96, 5433 (1992)] carried out computer simulations of solvation dynamics of an ion in dense Stockmayer liquids. Both the simulations observed an ultrafast component which decays in a few tens of femtoseconds with a Gaussian time dependence. This is followed by a slow exponential-like decay with a time constant of a few picoseconds. It is shown here that many of the simulation results can be explained very well from a first principles theory with no adjustable parameter.


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