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Citation: LI Xiao-Yan, ZENG Yan-Li, MENG Ling-Peng, ZHENG Shi-Jun. Reaction Mechanisms of HCHO+X(X=F, Cl, Br)[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 2053-2058. doi: 10.3866/PKU.WHXB20081120 shu

Reaction Mechanisms of HCHO+X(X=F, Cl, Br)

1.
Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China

Received Date: 6 May 2008
Available Online: 8 October 2008

The reactions of HCHO+X (X=F, Cl, Br) were studied at CCSD/6-311++G(d,p)//B3LYP/6-311++G (d,p) level. The computational results show that the reaction channel of halogen atom X (X=F, Cl, Br) which gains H atom of the HCHOto get HCO+HX(X=F, Cl, Br) is the main reaction channel. Except this reaction channel, a stable complex forms firstly, then the complex via two channels to get the products, one is that the halogen atom gains a hydrogen from HCHO to form HCO+HX(X=F, Cl, Br) and the other is that the complex decomposes directly to H and XCHO (X=F, Cl, Br). The first channel is the main channel and the HCO+HX(X=F, Cl, Br) are the main products. Furthermore, because the energy barriers of the three reactions are low, these reactions could occur easily. The topological analysis of electron density shows that there is a T-shape structure transition state (STS) in the channel (b) of HCHO+X reaction, the STS appears later than the energy transition state (ETS). And the STS appears later and later in the sequence of F, Cl, Br.
- Air pollution; HCHO; Topological analysis of electron density; T-shape structure transition state
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