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中文摘要：
采用从头算直接动力学方法预测了N2H4与F原子之间的两条镜像反应通道．UB3LYP／6-31＋G（d，p）水平的路径扫描和CCSD（T）／aug—cc—pVTZ方法下的能量修正证实。这两个等价通道（N2H4＋F→N2H3＋HF）并非人们认为的氢抽提机制，而是首先通过形成具有Cs对称性的反应前中间体同步发生反应，然后在几乎无势垒和高放热的情况下跨越过渡态而生成氢键中间体，后者进一步降解为N2H3和HF．采用ICVT／SCT方法计算得出了各通道在220-3000K温度范围的速率常数．
英文摘要：
The reaction of N2H4 with F atom was predicted to have two reaction channels by the direct ab initio dynamics method. These channels were scanned at the UB3LYP/6 -31 ＋ G（d, p） level and the energetic information was further refined by CCSD（T）/aug-cc-pVTZ method. The results revealed that the two equivalent channels （N2H4 ＋ F→N2H3 ＋ HF） occur synchronously via the formation of a pre-reaction complex with Cs symmetry rather than via the direct H abstraction, Then it evolves into a hydroger-bonding intermediate through a transition state with nearly no barrier and high exothermicity, whereas the intermediate decomposes into N2H3 and HF finally. The rate constants of these channels at 200-3 000 K were calculated by ICVT/SCT method.
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