摘要
用新发展起来的计算量子化学──电荷自洽离散变分Ｘａ方法（ＳＣＣ－ＤＶ－Ｘａ）对水泥矿物３ＣａＯ·３Ａｌ_２Ｏ_３·ＳｒＳＯ_４和３ＣａＯ·３Ａｌ_２Ｏ_３·ＣａＳＯ_４进行了研究。通过对分子轨道能级、键级及原子净电荷等信息的分析结果表明：在这两个矿物中Ｃａ，Ｓｒ原子对水化活性的贡献比Ａｌ重要；３ＣａＯ·３Ａｌ_２Ｏ_３·ＳｒＳＯ_４的初期水化速度低于３ＣａＯ·３Ａｌ_２Ｏ_３·ＣａＳＯ_４的主要原因是Ｃａ原子所带净电荷高于Ｓｒ原子，因而易于和水分子的孤对电子结合而进行水化反应。
Hydration activities of 3CaO·3Al_2O_3·SrSO_4 and 3CaO· Al2_O_3·CaSO_4 are calculated by a new computational quantum chemistry method (SCC-DV-Xα). By analysis of energy levels of molecular orbits, bond orders, covalent bond orders and electronic environment of atoms, the following results are obtained: Ca and Sr are more important to hydration activity than Al; why the hydration rate of 3caO·3Al_2O_3·CaSO_4 is more than that of 3CaO·3Al_2O_3·SrSO_4 is that 3CaO·3Al_2O_3·CaSO_4 can absorb the lone-pair electrons of water more easily than 3CaO·3Al_2O_3·SrSO_4 since the net charge of Ca is higher than that of Sr.
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
1996年第2期126-131,共6页
Journal of The Chinese Ceramic Society
关键词
量子化学
硫铝酸钙
水化速度
水泥化学
水化活性
s: calcium sulphoaluminate with strontium, quantum chemistry, hydration activity
