Effective intramolecular potentials for molecular bromine in argon. Comparison of theory with simulation

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Abstract
The results of our theory for the effects of condensed phase environments on the intramolecular structure of nonrigid molecules are compared with recent Monte Carlo computer simulations of the effective vibrational potential of the diatomic bromine molecule in liquid argon. To implement our theory we use our previously developed results for hard sphere cavity distribution functions plus a new mean field approximation for the effects of attractive forces on intramolecular structure. The agreement between theory and experiment is good.