Collisions of excited alkali atoms with O2. II. Reactive scattering

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Abstract
Inelastic and reactive channels in excited Na atom/ O2 molecule collisions have been included into a single model based on multiple crossings between curves of the Na(n,l)–O2, Na+–O−2 (X 2Πg), and Na+–O−2 (A 2Πu) systems. Additionally, estimation is provided of the excited ion pair surface Na+–O−2 (A2Πu) in collinear geometry. This paper is essentially concerned with the reaction of Na(4D) giving NaO as product, a reaction where experimental results are available, but where no reaction mechanism has been proposed so far. When the reaction proceeds via the excited ion pair Na+ –O−2 (A 2Πu) , the calculations indicate that the cross section has a threshold collision energy and that impact parameters smaller than 1 Å are involved. These features are consistent with the experimental data. This suggests that the excited ion pair Na+–O−2 (A2 Πu) is a likely intermediate in the reaction.