QUANTUM EFFECTS IN MOLECULAR REACTION DYNAMICS IN SOLIDS - PHOTODISSOCIATION OF HI IN SOLID XE

The photodissociation of a molecular HI impurity in a host Xe crystal is studied theoretically with focus on the role of quantum effects. The method used treats the H atom by time-dependent wavepackets, the heavy atoms classically. Comparison is made with fully classical molecular dynamics simulations. Important differences are found between the quantum and the classical behavior, due to tunneling and zero-point energy effects for the H atom. The results demonstrate the desirability of using mixed quantum/classical molecular dynamics methods in simulating chemical processes in condensed matter at low temperatures. © 1990.