Kinetics of the Reaction of Abstracting Hydrogen from Ethylene by Hydrogen Atom

作     者：Ye Song and Dai Shushan (Department of Chemistry, Yunnan University, Kunming) 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：1989年第5卷第3期

页      面：261-264页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：Hydrogen abstraction reaction Transition state Rate constant 

摘      要：Hydrogen abstraction reaction, H+C2H4 --H2+C2H2 was studied by using A initio SCF method. Ge-ometries were fully optimized at SCF level and energies were computed at STO-3G basis set for reactants and transition state. Vibrational analysis was performed thereupon. Finally, the rate constant calculations were carried out at different temperatures for all range of reaction temperature according to Eyring s sbwlute reaction rate theory. The calculated activation energy is 12. 68 kcal/mol, lower than observed value (H. S kcal/mol) by 1. 82 kcal/mol only. The agreement of the calculated rate constants with the experiments is satisfactory.