应用量子化学算法研究3CA·SrSO_4的结构与性能

Study on the Structure and Characteristic of 3CA·SrSO_4 with Quantum Chemistry Calculation

将量子化学的ＳＣＣ－ＤＶ－Ｘａ计算方法应用到研究硫铝酸锶矿物（３ＣＡ·ＳｒＳＯ４）的结构和性能，得出３ＣＡ·ＳｒＳＯ４的［ＡｌＯ４］ｘ笼状结构、［ＣａＯｘ］和［ＳｒＯｘ］多面体的化学键级、分子轨道能级和净电荷等，并对其中［ＡｌＯ４］四面体中铝氧、［ＣａＯｘ］和［ＳｒＯｘ］多面体中钙氧、锶氧的成健机制及其强度进行了探讨，从理论上揭示该矿物结构、性能、成健机制及活性关系。

The structure and characteristic of 3CA·SrSO4 with SCC-DV-Xa methods of quantum chemistry,chemical bond,molecalar orbital level,net charge in the atoms about 3CA·SrSO4 are obtained.From above results, the forming mechanism and the strength of Al-O, Ca,Sr-O chemical bond are analysed. The relations about the structure,characteristic, forming mechanism and hydraulic reactivity of 3CA·SrSO4 are shown in theory.