中文摘要：

采用从头算MP2／6-311G（d，p）方法研究了CHF3与O（3P）的反应机理，优化了所有反应物、产物和过渡态的几何构型，并通过振动频率分析和内禀反应坐标（IRC）方法确证了过渡态的真实性．在QCISD（T）／6-311＋＋G（d，p）水平上精确计算了各反应物种的单点能．结果表明，标题反应共存在4类反应，分别为抽提氢反应（R1）、抽提氟反应（R2），消氟化氢反应（R3）和消氢反应（R4），在QCISD（T）／6-311＋＋G（d，p）／／MP2／6-311G（d，P）水平上，R1，R2，R3和R4反应的能垒分别为70．7，378．7，294．7和307．2kJ·mol-1，抽提氢反应为主反应通道．

英文摘要：

Ab initio MP2/6 CHF3 with O（3P）. The -311G（d,p） method has been employed to study the reaction mechanism of geometries of the reactants, products and the transition states were opti- mized, and the transition states were confirme reaction coordinate （IRC） method. The sing d by the vibrational frequencies analysis and the intrinsic le point energies were further calculated at the QCISD MP2/6-311G（d,p） level, the potential barriers of the reaction R1, R2, R3 and R4 are 70.7, 378.7 294.7 and 307.2 kJ . mol 1, respectively. The hydrogen abstraction reaction is the dominant channel.