Abstract
The vibrational relaxation of I−2 in water and ethanol using molecular dynamics simulations. In both solvents, the relaxation rate is ≈0.6–0.7 ps, in qualitative agreement with the experiments of Barbara and co-workers. A Landau-Teller model for the relaxation rate is in good agreement with the full molecular dynamics calculations. Simulations of the neutral I2 molecule vibrational relaxation in the same solvents are used to sort out the effects of solute charge and vibrational frequency. We show that the fast relaxation of the I−2 molecule is due to both its low vibrational frequency and the long-range solvent-solute Coulombic interactions.
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