用量子化学 SCC-DV-X_α 方法研究 C_3AH_6 和 C_3(A,F)H_6 的结构稳定性

Investigation on the Structural Stability of C_3AH_6 and C_3(A,F)H_6with SCCDVXα Method of Quantum Chemistry

用量子化学的ＳＣＣＤＶＸα方法对水化物Ｃ３ＡＨ６和Ｃ３（Ａ，Ｆ）Ｈ６结构中的两个模型Ａｌ２Ｃａ９Ｏ１２和Ｆｅ２Ｃａ９Ｏ１２的化学键强度分别进行了计算．Ｃ３ＡＨ６结构中Ｃａ—Ｏ，Ａｌ—Ｏ键较强而不易断裂，是它具有长期稳定性的本质原因．键级大小、ＨＯＭＯ能级、ＬＵＭＯ与ＨＯＭＯ能级差等计算结果证明由Ｆｅ置换Ｃ３ＡＨ６中的Ａｌ所形成的Ｃ３（Ａ，Ｆ）Ｈ６固溶体其结构稳定性将下降．

The chemical bond strength of the two models, Al_2Ca_9O_12 and Fe_2Ca_9O_12, in the structures of the hydrates C3AH6 and C3(A,F)H6 are calculated by SCCDVXα method of quantum chemistry. The longterm stability of C_3AH_6 results from the fact that the Ca—O and Al—O bonds in the structure of C_3AH_6 are rather strong and difficult to be broken. It has been shown by the calculated results of bond strength, HOMO energy level and energy gap between LUMO and HOMO that the structural stability of C_3(A,F)H_6 is lower than that of C_3AH_6 when Al in the structure of C_3AH_6 is partly substituted by Fe.