Quantum-mechanical investigations of the N(4S) + O_2(X3σ-_g) → NO(X2Π) + O(3P) reaction

Details Quantum-mechanical investigations of the N(4S) + O_2(X3σ-_g) → NO(X2Π) + O(3P) reaction Quantum-mechanical investigations of the N(4S) + O_2(X3σ-_g) → NO(X2Π) + O(3P) reaction

Dec 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005agufmsa11a0219n&link_type=abstract

American Geophysical Union, Fall Meeting 2005, abstract #SA11A-0219

Physics

0300 Atmospheric Composition And Structure, 0310 Airglow And Aurora, 0317 Chemical Kinetic And Photochemical Properties, 0355 Thermosphere: Composition And Chemistry, 0358 Thermosphere: Energy Deposition (3369)

Scientific paper

The reaction between energetic nitrogen atoms and oxygen molecules has received important attention in connection with nitric oxide chemistry in the lower thermosphere. We report time-independent quantum mechanical calculations of the N(4S)+O2→NO+O reaction employing the X2A' and a4A' electronic potential energy surfaces Sayós et al. [J. Chem. Phys. 117, 670 (2002)]. We confirm the production of highly vibrationally excited NO molecules, consistent with previous semiclassical and more recent time-dependent quantum wave packet calculations. Calculations are carried out for total angular momentum quantum number J=0 and cross sections and rate coefficients are extracted using the J-shifting approximation. Results are compared with available experimental and theoretical data.

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