Ab initio BMC-CCSD//B3LYP calculations of the potential energy surfaces (PESs) are associated with the rate constants and branch ratio of products by means of RRKM theories to research the mechanism and product distribution of the CFCl₂CH₂O₂ with Cl reaction. The singlet and triplet PESs of this reaction have been calculated. Addition/elimination and S_N2 displacement mechanisms are located on the singlet PES, and S_N2 displacement and H-abstraction are located on the triplet PES. P1 (CFCl₂CHO + HClO) are expected to the primary products at T ≤ 2400 K, which is by original barrierless Cl addition to the terminal-O atom in CFCl₂CH₂O₂ and then eliminate HClO molecule, and the branch ratio of products rely on collision energy. The H-abstraction products on the triplet PES are the dominant products at higher temperatures. At 298 and 500 K, the total rate constants are not subject to pressure, conversely, the total rate constants presented typical falloff behavior at 1000 and 3000 K. The atmospheric lifetime of CFCl₂CH₂O₂ in Cl is around one day. TD-DFT computations imply that IM1 (CFCl₂CH₂OOCl) and IM2 (CFCl₂CH₂OClO) will photolyze under the sunlight.

借助RRKM理论，从头算BMC-CCSD // B3LYP计算势能面（PESs）与产物的速率常数和分支比相关，研究CFCl ₂ CH ₂ O ₂与Cl的机理和产物分布反应。已经计算出该反应的单线态和三线态PES。加法/消除法和S _N 2位移机制位于单线态PES上，S _N 2位移和H-抽象位于三重态PES上。P1（CFCl ₂ CHO + HClO）预计在T≤2400 K时生成初级产物，这是通过在CFCl ₂ CH ₂ O中将原始的无障碍Cl加到末端O原子上而实现的₂，然后消除HClO分子，而产物的支化率取决于碰撞能量。三重态PES上的H吸收产物是较高温度下的主要产物。在298和500 K时，总速率常数不受压力，相反，总速率常数在1000和3000 K时表现出典型的衰减行为。CFCl ₂ CH ₂ O ₂在Cl中的大气寿命约为一天。TD-DFT计算暗示IM1（CFCl ₂ CH ₂ OClO）和IM2（CFCl ₂ CH ₂ OClO）在阳光下会发生光分解。