Dynamics of molecular ion (I2−) in condensed phases: hybrid quantum/classical method for a linear chain model

Photodissociation and recombination dynamics of I2− in condensed phase environments is studied by a linear chain model consisting of a diatom in a chain of rare gas atomw. We use a hybrid quantum/classical method, in which the wavepacket dynamics of I2− is treated quantum mechanically while the solvent atoms are described classically. Rapid recombination and subsequent solvent-induced coherent vibrations are observed when the mass of the solvent atom is comparable to that of the solute. The mechanism of charge switching and the possibility of nonadiabatic transitions are examined by introducing an effective electric field representing the change in solvent polarization.