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

摘要

Geometry optimization and harmonic vibrational frequency calculations were performed on the (X) over tilde (2)A" and (A) over tilde (2)A' states of HOO and (X) over tilde (1)A' state of HOO--. The electron affinity and the term energy ((X) over tilde (2)A" - (A) over tilde (2)A') of H00 were calculated at various theory levels. Franck-Condon analyses and spectral simulations were carried out on the (X) over tilde (2)A" - (X) over tilde (1)A' and (A) over tilde (2)A' - (X) over tilde (1)A' 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) over tilde (1)A' state of HOO- and (A) over tilde (2)A' state of HOO were obtained in the spectral simulations.