A microcanonical Monte Carlo method for simulating vibrationally excited molecules embedded in clusters
- 1 May 1997
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 106 (17) , 6977-6984
- https://doi.org/10.1063/1.473721
Abstract
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 He 8 I 2 and Ar 8 I 2 clusters. In the argon clusters, the I 2 frequency is red shifted but for He 8 I 2 a blue shift is found at higher solvent energies.Keywords
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