Radical-Molecule Reactivity

Radical-Molecule Reactivity: The Nature of the Chemical Bond in Transition

A complete methodology for quantifying the activation barriers of radical-molecule abstraction reactions is derived from first principles with the dual intentions of analytical prediction and conceptual understanding. Radical-molecule reactions, which span twelve orders of magnitude in reactivity and are relevant to myriad branches of chemistry from biological systems to chemical lasers, have recently been shown by Donahue et al. to be strongly dependent upon molecular variables evaluated at infinite separation. The research presented here supports this reactivity dependence and improves upon the original model by evaluating the specific two-state coupling between reactant and product wave functions. This improved model is then utilized to predict barrier heights of hydrogen abstraction reactions with a minimum of initial information and limited computational expense.