LAUSR

CCSD(T)//B3LYP calculations of the potential energy surfaces (PESs) are associated with the rate constants and branch ratio of products using the RRKM (Rice–Ramsperger–Kassel–Marcus) theories to research the mechanism and product distribution of the CHBr2O2 with ClO reaction. The RRKM-computed theory reveals that IM1 (CHBr2OOOCl) are estimated to stable at T ≤ 500 K; the generating P1 (CBr2O + HO2 + Cl) was the primary product at T > 500 K. The lifetimes of CHBr2O2 in the presence of ClO are predicted to 27.8 h. Time-dependent density functional theory (TDDFT) calculations suggest that IM1 (CHBr2OOOCl), IM2 (CHBr2OOClO), and IM3 (CHBr2OClO2) will photolyze under the sunlight.