The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis

Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over bar (2)A(1) state of NO2 and (X) over bar (1)A(1) state of NO2-. Franck-Condon analyses and spectral simulations were carried out on the NO2((X) over bar (2)A(1))-NO2-((X) over bar (1)A(1)) photo detachment process. In addition, the equilibrium geometry parameters, r(NO)= 1.248 +/- 0.005 Angstrom and angle(ONO) 116.8 +/- 0.5degrees, of the (X) over bar (1)A(1) state of NO2-, 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. (C) 2004 Published by Elsevier B.V.