Journal of Chemical Physics, Vol.109, No.7, 2865-2873, 1998
A classical molecular dynamics study of recombination reactions in a microporous solid
Classical molecular dynamics calculations have been applied to the study of the recombination reaction of photodissociated radical species. Within a simplified reaction scheme it has been possible to get qualitative information about the influence of the environment. A comparison has been made between reactions in a liquid solvent and in a complex structured environment, such as a microporous silicate. Marked differences in the recombination yield and in the energy relaxation mechanism have been observed.
Keywords:VIBRATIONAL-RELAXATION;GEMINATE RECOMBINATION;CHEMICAL-REACTION;IODINE RECOMBINATION;COMPUTER-SIMULATION;PHOTO-DISSOCIATION;CONDENSED PHASE;LIQUIDS;PHOTODISSOCIATION;ZEOLITE