A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A 3 Σ+u and A' 3 Δu) + H

Details A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A 3 Σ+u and A' 3 Δu) + H A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A 3 Σ+u and A' 3 Δu) + H

May 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005agusmsa43a..04s&link_type=abstract

American Geophysical Union, Spring Meeting 2005, abstract #SA43A-04

Physics

0310 Airglow And Aurora, 0340 Middle Atmosphere: Composition And Chemistry, 0342 Middle Atmosphere: Energy Deposition

Scientific paper

In an attempt to explain the observed nightglow emission from OH (v=10) in the mesosphere that has energy greater than the expthermicity of the H + O3 reaction, potential energy surfaces were calculated for the reactions fo high lying electronic states of O2(A3Σ+u and A' 3Δu) with atomic hydrogen H(2S) to produce the ground state products OH(2Π) + O(3P). From collinear two-dimensional scans, several adiabatic and nonadiabatic pathways have been identified. Multi-configurational single and double excitation configuration interaction calculations show that the adiabatic pathways on a 4Δ potential surface from O2(A' 3Δ) + H and a 4Σ+ potential surface from O2 (A 3Σ+u) + H are the most favorable, with the zero-point corrected barrier heights of as low as 0.191 eV and 0.182 eV, respectively, and the reactions are fast. The transition states for these pathways are collinear and early, and the reaction coordinate suggests that the potential energy release of ca. 3.8 eV (larger than the energy to excite OH to v=10) is likely to favor high vibrational excitation.

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