CH2O→H2+CO小分子反应的理论研究

Theoretical Research on the Reaction of Small Molecule CH2O→H2+CO

摘要:

利用量化计算的方法,在 B3LYP/6-31G(d)水平上对 CH2O→H2+CO小分子反应过程进行了研究,计算得到了反应物、过渡态及产物的分子构型。通过对分子结构参数的比较,对反应过程有了初步认识；通过理论计算得到了该反应的内禀反应坐标,从而确定了反应的具体路径,得到了该反应的活化能,并对反应物、过渡态及产物的电荷分布特点进行了分析。

Abstract:

In this paper, the reaction of small molecule CH2O→H2+CO was researched at the level of B3LYP/6-31G(d), us.ing the method of quantum calculation, and the structures of reactant, product and transition state were gained. By compar.ing the parameter of different structures, the reaction process was generally known. At the same time, the specific reactionpath and activation energy was determined by the theoretical calculation to the intrinsic reaction coordinate. At last, thedistributing characters of charges in reactant, transition state and product was analyzed.