Quantum mechanical investigations of the N(S4)+O2(XΣg−3)→NO(XΠ2)+O(P3) reaction

Abstract

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(S4)+O2→NO+O reaction employing the XA′2 and aA′4 electronic potential energy surfaces of 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 studies. 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. The results are in good agreement with available experimental and theoretical data.