Quantum Calculations of the O + OH → H + O2 Reaction

Details Quantum Calculations of the O + OH → H + O2 Reaction Quantum Calculations of the O + OH → H + O2 Reaction

Dec 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009agufmsa53a1236n&link_type=abstract

American Geophysical Union, Fall Meeting 2009, abstract #SA53A-1236

Astronomy and Astrophysics

Astrophysics

[0310] Atmospheric Composition And Structure / Airglow And Aurora, [0317] Atmospheric Composition And Structure / Chemical Kinetic And Photochemical Properties, [0340] Atmospheric Composition And Structure / Middle Atmosphere: Composition And Chemistry, [0342] Atmospheric Composition And Structure / Middle Atmosphere: Energy Deposition

Scientific paper

The hydroxyl radical is a key trace species in the earth's atmosphere. It plays an important role in the chemical composition and energy balance of the earth's atmosphere and serves as a major atmospheric cleanser as it oxidizes most atmospheric species. Because it is a catalytic destroyer of ozone its abundance is closely linked to the abundance of ozone in the upper stratosphere. The O+OH→H+O2 reaction is an important process linked to the abundance of OH in the earth's stratosphere and mesosphere and it is also a key reaction in oxygen chemistry in the interstellar medium. We present here quantum mechanical calculations of rate coefficients for the O+OH reaction at temperatures of interest in the earth's atmosphere and astrophysical environments [1,2]. Two different representations of the electronic ground state potential energy surface of the HO2 system is employed in the calculations and the sensitivity of the rate coefficients to the details of the interaction potential is explored. Our calculations show that the rate coefficient remains largely constant in the astrophysically relevant temperature range of 10 -- 39 K [1], in agreement with the conclusions of a recent experimental study of the O+OH reaction [3]. Implications of our findings to oxygen chemistry in the interstellar medium are discussed. [1] G. Quemener, N. Balakrishnan, and B. K. Kendrick, J. Chem. Phys. 129, 224309 (2008). [2] G. Quemener, N. Balakrishnan, and B. K. Kendrick, Phys. Rev. A 79, 022703 (2009). [3] Carty et al., J. Phys. Chem. A 110, 3101 (2006). This work is supported by NSF grant No. ATM-0635715.

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