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本文用从头计算方法4—31基组计算了 H_3NH_-~++NH_3体系的势能面。该势能面的面貌表明 Eyring 模型用于气相离子—分子反应过于简单,质子传递的过程应由若干基元过程组成。
In this paper, the potential energy surface of H_3NH_- ~ + NH_3 system has been calculated by ab initio method 4-31. The appearance of the potential energy surface shows that the Eyring model is too simple for the gas phase ion-molecule reaction. The proton transfer process should consist of several elementary processes.