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采用UMP2/6-311++G(d,p)方法对CH3NHNH2与OH反应体系中的各稳定点的结构信息进行了计算,并在同种方法下计算了IRC,利用UCCSD(T)/6-311++g(3df,2p)方法计算了单点能。
The structural information of each stable point in the reaction between CH3NHNH2 and OH was calculated by the UMP2 / 6-311 ++ G (d, p) method and the IRC was calculated under the same method. UCCSD (T) / 6 -311 ++ g (3df, 2p) The method calculates the single point energy.