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本文根据Conway的模型,用CNDO/2方法计算了OH~-在水溶液中的转移过程,讨论了其转移途径及核间距离.计算的活化能同实验值相近.
According to Conway’s model, the transfer process of OH ~ - in aqueous solution was calculated by CNDO / 2 method, and the transfer path and the distance between nuclei were discussed. The calculated activation energy was close to the experimental value.