Abstract
Geometry optimization and harmonic vibrational frequency calculations have been performed on the X ̃ 2 A 1 state of NO 2 and X ̃ 1 A 1 state of NO 2 −. Franck–Condon analyses and spectral simulations were carried out on the NO 2( X ̃ 2 A 1 )–NO 2 −( X ̃ 1 A 1 ) photo-detachment process. In addition, the equilibrium geometry parameters, r(NO)=1.248 ± 0.005 Å and ∠(ONO)=116.8 ± 0.5°, of the X ̃ 1 A 1 state of NO 2 −, are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. Our conclusions regarding the anion geometry suggest a reinterpretation of the results of Woo et al. [Phys. Rev. A 24 (1981) 1380].
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