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Vibrational relaxation of I−2 in water and ethanol: molecular dynamics simulation

✍ Scribed by Ilan Benjamin; Robert M. Whitnell

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
461 KB
Volume
204
Category
Article
ISSN
0009-2614

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✦ Synopsis

The vibrational relaxation of 1, in water and ethanol is studied using molecular dynamics simulations. In both solvents, the relaxation rate is x 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 1, molecule is due to both its low vibrational frequency and the long-range solvent-solute Coulombic interactions.

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