摘要
建立了ＣａＯ－Ａｌ２Ｏ３系统Ｃ３Ａ，Ｃ１２Ａ７，ＣＡ，ＣＡ２和ＣＡ６５种铝酸钙化合物的计算模型并分别对它们进行了量子化学的电荷自洽离散变分Ｘα法（ＳＣＣ－ＤＶ－Ｘα）计算．计算结果表明：５种矿物的Ｃａ—Ｏ共价键级大小呈Ｃ３Ａ＜Ｃ１２Ａ７＜ＣＡ＜ＣＡ２＜ＣＡ６排列，最低空分子轨道（ＬＵＭＯ）与最高占据分子轨道（ＨＯＭＯ）能级之差也基本按上述顺序呈递增趋势，可以认为这是以上５种矿物水化活性依序降低的主要原因．
The computational model of C 3A,C 12 A 7,CA,CA 2 and CA 6,the five compounds in CaO-Al 2O 3 system were established and the compounds were calculated with SCC-DV-X α method of quantum chemistry respectively. The calculated results show that the magnitudes of Ca—O covalent bond in the five minerials are in the order of C 3A<C 12 A 7<CA<CA 2<CA 6 and the energy gap between LUMO and HOMO tends to increase basically in the above order.
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
1998年第4期411-416,共6页
Journal of The Chinese Ceramic Society
关键词
铝酸钙矿物
水化活性
水泥
SCC-DV-Xα
原料
calcium aluminate minerals,chemical bond order,hydration activity, self-consistent-charge discrete variational X α method,quantum chemistry calculation
