Journal of Chemical Physics, Vol.117, No.6, 2629-2634, 2002
Ab initio simulations of the KrO- anion photoelectron spectra
The photoelectron spectra of the weakly bound KrO- anion are simulated using a theory which combines the atoms-in-molecule model for molecular electronic wave functions and the Rau-Fano model for photodetachment intensities [J. Chem. Phys. 112, 5852 (2000)]. The nonrelativistic potential energy curves of the anion are obtained from ab initio calculations. The calculated spectra and their temperature variation agree with the experimental data presented in the preceding article. The strong selectivity of the photodetachment process with respect to the symmetry of fine-structure components is rationalized and quantified.