An example is shown in Fig. 1 which contains the decomposition of the optical Kerr effect influence spectrum of liquid acetonitrile into contributions from rotational and translational molecular motions. The translational component arises from the contributions to the polarizability from intermolecular interactions. An important step in solution-phase reaction dynamics is the rate of solvent reorganization in response to a change in the solute charge distribution. Using INMs and other approaches we study the molecular mechanisms of solvation dynamics. We also study the connections between solvation dynamics and experimentally-accessible dynamical processes in the pure solvent.
Current work focuses on solvation dynamics in polar-nonpolar mixtures and in reverse micelles.
Solvation and reactions in molecular clusters Study of clusters including a solute and a varying number n of solvent molecules offers many new insights into the molecular aspects of solvation. It is also directly relevant to fields ranging from atmospheric science to nanotechnology. We are investigating several types of molecular clusters and solvation phenomena within them. An example of our current work is solvation and photodissociation dynamics of NaI in aqueous clusters. This work has produced a number of surprising results.