Handbook of Solvents - George Wypych - ChemTech - Ventech!

132 Abraham Nitzan
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4.3 POLAR SOLVATION DYNAMICS: THEORY AND SIMULATIONS
Abraham Nitzan
School of Chemistry,
The Sackler Faculty of Sciences, Tel Aviv University, Tel Aviv, Israel
4.3.1 INTRODUCTION
When an ion or, more generally, a charge distribution associated with a given solute is
placed in a dielectric solvent, the solvent responds to accommodate this solute and to minimize
the free energy of the overall system. Equilibrium aspects of this phenomenon are related
to macroscopic observables such as solvation free energy and microscopic properties
such as the structure of the solvation ‘shell’. Dynamical aspects of this process are manifested
in the time evolution of this solvent response. 1 A direct way to observe this dynamics
is via the time evolution of the spectral line-shifts following a pulse excitation of a solute
molecule into an electronic state with a different charge distribution. 1 Indirectly, this dynamics
can have a substantial effect on the course and the rate of chemical reactions that involve
a redistribution of solute charges in the polar solvent environment. 2 Following a brief
introduction to this subject within the framework of linear response and continuum dielectric
theories, this chapter describes numerical simulation studies of this process, and con-