Visualizing the Energetics of the Dissociation of a Metastable Molecule

Introduction Shown in Figure 1 is the simulation of the energetics of the dissociation of a metastable molecule. The simulation was computed by Dr. Robert Wyatt, a Professor of Chemistry at The University of Texas at Austin. Dr. Wyatt’s simulation uses a model molecule composed of two fragments, A and B. Starting from the molecular state AB, the simulation computes the probability that, under any given conditions, AB will dissociate into the separated components A + B. This may seem like a toy problem, but in real life many molecules demonstrate metastable behavior--a propensity to dissociate--and the work that this simulation is doing may ultimately have an impact on studies of the energetics of larger molecules. An important class of these is biomolecular. This work may be particularly applicable to energy transfer problems in biological systems.