Quantum Mechanical Investigations of H+O2 and O+OH Reactions

Details Quantum Mechanical Investigations of H+O2 and O+OH Reactions Quantum Mechanical Investigations of H+O2 and O+OH Reactions

Dec 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003agufmsa51a0501n&link_type=abstract

American Geophysical Union, Fall Meeting 2003, abstract #SA51A-0501

Physics

0300 Atmospheric Composition And Structure, 0310 Airglow And Aurora, 0317 Chemical Kinetic And Photochemical Properties, 0340 Middle Atmosphere: Composition And Chemistry, 0343 Planetary Atmospheres (5405, 5407, 5409, 5704, 5705, 5707)

Scientific paper

The reaction O+OH-> H+O2 has received significant attention in connection with OH chemistry in the mesosphere. Its reverse process H+O2-> OH+O is generally considered to be the most important reaction in combustion chemistry and it is the rate-limiting step in combustion and flame propagation processes. Here, we report quantum mechanical investigations of both processes with an aim of computing accurate values of reaction rate coefficients. The presence of two heavy oxygen atoms and long-range interaction in the O+OH channel make the calculations extremely challenging. We will determine the sensitivity of the rate coefficients to details of the interaction potential by comparing results obtained using two different potential energy surfaces for the HO2 system.

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