Quantum resonance effects in exchange, photodissociation, and recombination reactions

This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project studied quantum resonance effects on chemical reactions. The authors accurate reactive scattering calculations showed that quantum resonance phenomena dominate most chemical reactions and are essential to any real understanding of reactivity. It was found that, as long-lived metastable states of the colliding system, resonances can decay to reactants, products, or a mixture of both. Only the latter contribute to reaction. Conditions under which resonances can be neglected or treated statistically were studied. Important implications about the mechanism of recombination reactions were discovered, and some remarkable effects of geometric phases on the symmetries and energies of resonances were also discovered. Calculations were completed for the reaction H + O{sub 2} {yields} OH + O, which is the rate limiting step in the combustion of all hydrocarbons and the single most important reaction in all of combustion chemistry