Quantum/classical hybrid dynamics of I2(A) photodissociation and recombination in matrix Ar, linear chain model

A quantum/classical hybrid model is developed for the photodissociation and recombination dynamics of an I2 molecule in low temperature matrix Ar. This simplified model consists of an I2 molecule embedded in a linear chain of Ar atoms. The dynamics of I2 on its A state is treated quantum mechanically while the Ar matrix is described classically. The quantum system is self-consistently coupled with the classical bath. Our calculations show substantial energy transfer and retention of coherence in the early stages of the recombination process. The time-delayed pump-probe transients are calculated and compared with experiment and other theoretical simulations.