摘要
应用自洽场离散变分Ｘα（ＳＣＦＸαＤＶ）量子化学分子轨道计算方法研究铁铝酸盐水泥矿物，讨论了结构、性能与化学键之间的关系。计算表明，Ａｌ净电荷高于Ｆｅ，ＡｌＯ共价键弱于ＦｅＯ，同时，随Ａｌ含量的增加，Ａｌ净电荷增高，ＡｌＯ共价键减弱，最低空轨道能量降低，是铁铝酸盐水化活性随铝含量的增加而提高的主要原因。
Structures, properties and chemical bonds and of ferro aluminates of cement minerals are studied by SCF X α DV method, one of the molecular orbital calculating method in quantum chemistry. The calculated results show that the net charge of Al is higher than that of Fe, the covalent bond of Al O is weaker than that of Fe O, and with the increase of Al element content, the net charge of Al becomes higher, the covalent bond of Al O shows weaker, and the energy level of the lowest unoccupied molecular becomes lower, those are just the reason that with the increase of Al element, there is superior hydration activity of ferro aluminates.
出处
《计算物理》
CSCD
北大核心
1997年第4期669-670,共2页
Chinese Journal of Computational Physics
关键词
铁铝酸盐
水泥矿物
量子化学计算
分子轨道
ferro aluminate of cement mineral
structure and property
quantum chemistry.
