Ab initio configuration interaction studies on the photoelectron spectra of chlorine nitrate

Abstract

Ab initio configuration interaction calculations have been carried out to evaluate the vertical ionization potentials (IPs) of chlorine nitrate, and to discuss assignment of the photoelectron spectra (PES). Our assignments of the first five bands observed in the PES are consistent with the previously proposed assignments, which confirms the previous assignments of these bands. The observed band at 16.10 eV is reassigned to the seventh ionization associated with the 16a′ orbital. According to the new assignment of the spectra, our calculated vertical IPs are all in very good agreement with the corresponding experimental data.