Simulations of I2 Photodissociation

Wilson and co-workers have performed extensive simulations on I2 photodissociation in a variety of solvents i i i Xe, ethylene 

Experiments by Kelley and Rentzepis, Kelley and co-workers,and Harris and co-workersi i confirmed these basic impressions as well as raised many interesting questions about the role of the numerous I2 electronic states. Brown, Harris, and Tully performed extensive simulations of I2 pho- 

Most recently, Yan et al. performed simulations in an attempt to reproduce the experimental femtosecond-resolved results of Zewail and co-workers for I2 photodissociation in the gas phase and in high-pressure Ar.i The 

A key point of the simulations of Yan et al.i is that they demonstrate that the experiments of Zewail and co-workers are observing the I2 dynamics, including vibrational dephasing, vibrational relaxation, dissociation, caging, 

Molecular dynamics simulations have proven to be very useful in understanding I2 photodissociation and recombination in a variety of solvents. The work by many groups is a beautiful example of the productive interaction between analytic theory, simulation, and experiment. Although the more recent experiments on this system from Harris and co-workers,i i Hopkins and co-workers,and Zewail and co-workers i i raise a number of new and interesting questions, we have little doubt that the molecular dynamics techniques can be extended to help understand these new results as well. 

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