Br+C_2H_4→CH_2CHBr+H的从头计算研究

Ab Initio Computational Studies of Br+C_2H_4→CH_2CHBr+H

用MP2方法[1],6-311+G(d,p)基组,研究了反应Br+C2H4→CH2CHBr+H的可能反应路径和过渡态以及中间体CH2BrCH2的分解过程,给出了最可能的反应路径及相应的反应物、过渡态和产物零点能修正后的能量.

In this paper, the possible reactive pathways, transition states and analysis processes of intermediate CH2BrCH2 of this reactivity Br＋C2H4→CH2CHBr ＋ H are investigated by Moller - Plesset theory （MP2） with 6-311＋G（d, p）basis set. We have obtained the most possible reactive pathway and calculated the relevant energies of reactants, transition states and products with zeropoint corrections.