Date Published:

MAR 11

Abstract:

Molecular-dynamics simulations were used to calculate the photodissociation yield of F2 in solid Kr as a function of photon energy at 12 K. The calculations used pairwise interactions including empirical gas-phase F(2P3/2)/Kr potentials. Excellent agreement was found with recent experimental data, showing the quantitative accuracy of molecular-dynamics simulations using pairwise reagent/solvent potentials, in describing a chemical condensed-matter reaction.