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在CCSD(T)／6-311g(d,p)／B3LYP／6-311g(d,p)的基础上对F原子与反式的1,3-丁二烯的反应体系进行了理论研究．计算中发现,这个反应体系有两个形成中间复合物的通道．同时,理论计算结果表明,在交叉分子束的实验中探测到的H原子是通过这两个形成长寿命的中间复合物的通道产生的．而通过同一个复合物通道,生成C2H3+C2H3F的速率要比生成氢原子的低,在交叉分子束实验中要探测到C2H3+C2H3F通道也是很困难的．理论分析的结果还表明, HF也可能是反应中的一个产物,它主要是通过直接抽取反应产生的．
The reaction between F atom and 1,3-butadiene was studied theoretically on the basis of CCSD (T) / 6-311g (d, p) / B3LYP / 6-311g (d, p) The calculation found that this reaction system has two channels that form an intermediate complex. At the same time, theoretical calculations show that the H atoms detected in the cross-molecular beam experiment are generated by the two channels that form long-lived intermediate complexes. Through the same complex channel, the rate of C2H3 + C2H3F generation is lower than that of hydrogen atom generation. It is also very difficult to detect C2H3 + C2H3F channel in cross molecular beam experiment. The results of the theoretical analysis also show that HF may also be a product of the reaction, which is mainly generated by the direct extraction reaction.