The electronic states of chlorine oxide (Cl2O) studied by ab initio configuration interaction methods and spectroscopy

The lowest electronic state found for this system is the unsymmetrical 3A″ (CS) form, where the asymmetry allows a lower energy channel towards dissociation. At this level of theoretical study, the dissociation energy of Cl2O → Cl + OCl is 1.382 eV. A series of low-lying singlet and triplet states with either C2V or D∞h symmetry were also determined; in the former, the bond angle in particularly variable with the electronic state.