Theoretical study of the trans-stilbene isomerization reaction in ethane

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Abstract
A theoretical investigation of the experimental measurements of the isomerization rate of trans-stilbene in liquids is presented. Monte Carlo and molecular dynamics simulations of the reaction indicate that the predominant solvent effect is in raising the isomerization barrier in the potential of mean force as the solvent density is increased. Dynamic friction effects are small. Good agreement is obtained between the numerical and experimental rates.