Using ab initio and DFT methods, the reactions about ketene with H and CN free radicals have been investigated in this thesis, as following: 1.

 
  • 本文采用量子化學(xué)的從頭算和密度泛函方法,研究了CH2CO與H和CH2CO與CN的自由基反應機理;得到了以下結果: 1.
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