Franck-Condon simulation of photoelectron spectroscopy of HOO−: Including Duschinsky effects

Geometry optimization and harmonic vibrational frequency calculations were performed on the X∼2A″ and A∼2A′ states of HOO and X∼1A′ state of HOO−. The electron affinity and the term energy (X∼2A″-A∼2A′) of HOO were calculated at various theory levels. Franck-Condon analyses and spectral simulations were carried out on the X∼2A″-X∼1A′ and A∼2A′-X∼1A′ photodetachment processes. The spectral simulations of vibrational structures based on the computed Franck-Condon factors are in excellent agreement with the observed spectra. In addition, the equilibrium geometrical parameters of the X∼1A′ state of HOO− and A∼2A′ state of HOO were obtained in the spectral simulations.