Franck-Condon simulation of photoelectron spectroscopy of O3-: Including Duschinsky effects

Geometry optimization and harmonic vibrational frequency calculations have been performed on the X˜1A1 state of O3 and X˜2B1 state of O3-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O3-. The theoretical spectrum obtained by employing CCSD(T)/6-311+G(2d, p) values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, re(OO) = 0.1355 ± 0.0005 nm and θe(O-O-O) = 113.5 ± 0.5°, of the X˜2B1 state of O3-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.