Metastable ClO2+ and ClO3+ ions in the gas phase: a combined theoretical and mass spectrometric investigation

摘要: We have performed a detailed theoretical study applying large ab initio computations of the low lying electronic states ClO2+ and ClO3+ an experimental search for these gas-phase species. For both species, we found with potential barriers respect to dissociation, where multiply positively charged diatomic ions can exist in gas phase as long-lived metastable molecules. Our energy curves are used predict double-ionization spectrum ClO derive set spectroscopic parameters bound At MRCI + Q/aug-cc-pV5Z level, adiabatic double triple ionization energies computed be 32.4 eV 65.0 eV, respectively. Experimentally, confirm existence using mass spectrometry. could produced by energetic, high-current oxygen (16O−) ion beam sputtering PdCl2 NH4Cl powders survived flight time ∼9 μs. report also observation ClN2+, PdCl2+ InO2+ doubly ions.