摘要
用量子化学的SCC－DV－Xα方法分别对铝酸盐水泥熟料矿物CaO·Al2O3、CaO·2Al2O3和CaO·6Al2O3的价键结构与水化活性的关系进行了研究．从Ca—O键级、最低空分子轨道与最高占据分子轨道能级差及总能量状态密度等方面解释了以上三种水泥矿物的水化活性依序降低的理论原因．
It has been studied that the relationship betweeen valence - bond structure andhydration activity of the clinker minerals of aluminate cement CaO·Al2O3, CaO·2Al2O3 andCaO·6Al2O3 by SCC - DV - Xαmethod of quantum chemistry. Comparing the calculated results, such as the bond order, ΔE (ELUMO - EHOMO) and the density of total energystates, we have confirmed what is the theoretical reason for the hydration activity superiorsequence of three aluminate minerals being as folows: CaO·Al2O3>CaO·2Al2O3> CaO·6Al2O3.
出处
《分子科学学报》
CAS
CSCD
1997年第1期6-11,共6页
Journal of Molecular Science
