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利用abinitioRHF/4-31G法对甲酰胺氢迁移反应进行了研究,考察了IRC上的临界点,得到了反应的过渡态和活性能。
The migration of formamide was studied by abinitioRHF / 4-31G method. The critical point of IRC was investigated, and the transition state and activity of the reaction were obtained.