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用密度泛函(DFT)B3LYP方法,对水和重水分子二聚体(X2O-Y2O)(X,Y=H,D)的稳定几何构型进行了计算分析,计算结果与采用TIP4P势模拟结果及相关实验结果都符合得很好。
The stable geometric configurations of water and heavy water dimers (X2O-Y2O) (X, Y = H, D) were calculated and analyzed by density functional theory (DFT) B3LYP method. The calculated results were in agreement with the results of TIP4P potential simulation And the related experimental results are in good agreement.