Pes And Theoretical Studies On The Ionization Potentials Of Iodine Trichloride

By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied. The PES experiments showed that the spectroscopy of ICl3 was made up of the spectra of iodine chloride and chlorine. The structure of the transition state was examined using the B3LYP method with 6-311 + + G(df) basis set. The energy change for the dissociation reaction was estimated to be a little endothermic, and the activation energy for the process was 168.4 kJ/mol. The vertical ionization potentials of iodine trichloride was estimated using HF and the outer valence Green's function methods with 6-311 + + G(df) basis set. The OVGF method predicted that the first vertical ionization potential for iodine trichloride was 10.732 eV.