USING MONTE-CARLO SIMULATIONS OF MATRIX SHIFTS TO CHARACTERIZE TRAPPING SITES IN RARE GAS MATRICES

Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of WaterlooWhen a chromophore is trapped inside a rare gas matrix, its characteristic vibrational frequencies shift from those of the free molecule. The magnitude of these shifts are dependent on the nature of the vacancy site occupied by the chromophore. Application of Monte-Carlo averaging techniques to a realistic model for the chromophorerare gas interaction and a means of estimating its perturbation by the atoms of the matrix, allows one to probe the effect of the shape of the trapping site on the vibrational spectra. This paper describes the use of this approach for the case of $SF_{6}$ and $SiF_{4}$ in Ar and Kr matrice