Theory of solvent effects on the equilibrium properties of a diatomic guest molecule |
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| Authors: | Sture Nordholm BC Freasier ND Hamer DL Hamer DL Jolly |
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| Institution: | Department of Theoretical Chemistry, University of Sydney, Sydney, N.S.W. 2006, Australia;Department of Chemistry, Faculty of Military Studies, University of New South Wales R.M.C., Duntroon, A.C.T. 2600, Australia |
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| Abstract: | The medium effects on the equilibrium properties of a diatomic molecule in a simple fluid medium have been simulated using a mixed ensemble Monte Carlo method in the special case of bromine in argon. The change in the bond length distribution has been obtained over a range of densities and temperatures of the medium. A statistical theory based on a treatment of the medium as a van der Waals fluid is developed and used to predict the apparent change in the vibrational potential due to the medium. Good agreement is obtained between theory and simulation for low to moderate fluid densities but the effects are overestimated for highly dense fluids. |
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