At the level of CCSD(T)//B3LYP adding the high class calculation-G3//B3LYP and G3//MP2, the potential energy surfaces (PES) of the HCO/HOC+C2H2 reaction are investigated detailed.

 
  • 2.在CCSD(T)//B3LYP水平上,結合更高精度的G3//B3LYP和G3//MP2計算,詳細地研究了乙炔與HCO/HOC自由基的反應勢能面。
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