采用密度泛函理论(DFT)中的B3LYP/6-31G(d, p)和MP2/6-31G(d, p)算法计算了C3HF7热解反应的焓变、中间态分子模型及活化能. 结果表明，反应温度对C3HF7分解有明显影响，800℃的热分解产物主要为C3F6，伴随一定量C3HF5, CHF3和(CF3)2C=CF2及痕量产物C2F4, C3F8, C2HF5与C4F8. 热解主要产物C3F6主要来自C3HF7发生H转移反应，伴随H转移反应生成CF3C:CF3与CF3CF:卡宾，F转移反应生成CF2:卡宾和CF3CH:自由基，相互反应生成第二、第三和第四产物C3HF5, CHF3和(CF3)2C=CF2; C?F和C?C键断裂生成的自由基与卡宾结合，生成痕量产物C2F4, C3F8, C2HF5和C4F8.

Enthalpy, transition-state molecules and barrier heights of decomposition reaction of 2-H-heptanuoropropane (C3HF7) were studied with B3LYP/6-31G(d, p) and MP2/6-31G(d, p) methods. Theoretical computation shows that the reaction temperature has obvious effect on the thermal decomposition of C3HF7, and the pyrolysis products include the main product C3F6, a certain amount of C3HF5, CHF3 and (CF3)2C=CF2, and trace concentrations of C2F4, C3F8, C2HF5 and C4F8 at 800℃. The decomposition of C3HF7 into C3F6 is the most important initiation mechanism, with the H transfer reaction to CF3C:CF3 and CF3CF:CF3CF:carbine and F transfer reaction to CF3CH and CF2:radicals, some products including C3HF5, CHF3 and (CF3)2C=CF2 form, and the trace concentrations of C2F4, C3F8, C2HF5 and C4F8 originate from the combination between the radicals of C?F and C?C bond fission and carbine.