Journal of Chemical Physics, Vol.106, No.17, 6977-6984, 1997
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.
Keywords:ANGULAR-MOMENTUM;TRANSITION-STATE;DISSOCIATION;PREDISSOCIATION;SPECTROSCOPY;EVAPORATION;COMPLEXES;DYNAMICS;SYSTEMS;SHIFTS