Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2

Spectroscopy and dissociation of the sulfuryl halides SO2Br2 and SO2I2 have been studied in detail using ab initio MP2 and CCSD(T) methods. The discrepancy among the recent theoretical works for the assignment of harmonic vibrational frequencies of SO2Br2 has been addressed. The possibility of various dissociation channels has been explored considering that the fragmented atoms and molecules can stay in their ground state. Only halide producing channels have been studied from thermodynamic point of view. Interesting pattern has been observed in their dissociation energy spectra for the dissociation channels. Finally, the enthalpy of formation and stability of these molecules have been discussed.