Photodissociation dynamics ofF2in solid Kr: Theory versus experiment

Molecular-dynamics simulations were used to calculate the photodissociation yield of ${\mathrm{F}}_2$ in solid Kr as a function of proton energy at 12 K. The calculations used pairwise interactions including empirical gas-phase F${(}^2$ ${\mathit{P}}_{3/2}$)/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.