SPECTRAL SHIFTS AND STRUCTURAL CLASSES IN MICROSOLUTIONS OF RARE-GAS CLUSTERS CONTAINING A MOLECULAR CHROMOPHORE

We present the results of a series of molecular dynamics (MD) trajectory calculations of the structural, spectral, and dynamical properties of model clusters consisting of one impurity particle interacting with a pure host cluster. Our initial focus is on SF6Arn and SiF 4Arn clusters in order to compare MD predictions of structure with the results of the IR studies of these systems performed by the Scoles group. We then show, more generally, how the preferred structural class (matrix or surface) of the heterogeneous cluster system depends on the interaction potential between guest and host molecules. The temperature dependence of the mobility of the impurity within the cluster is also investigated. Finally, the way in which our results can be adapted to interpret and predict solvation behavior for a wide variety of heterogeneous cluster systems is discussed. © 1990 American Institute of Physics.