A microcanonical Monte Carlo method for simulating vibrationally excited molecules embedded in clusters

A microcanonical (fixed energy) Monte Carlo method is described for the study of weakly bound heteroclusters. A model for calculating classical vibrational frequency shifts is also presented. Preliminary results are reported for He8I2 and Ar8I2 clusters. In the argon clusters, the I-2 frequency is red shifted but for He8I2 a blue shift is found at higher solvent energies. (C) 1997 American Institute of Physics.