摘要
讨论了自洽场离散变分X_a（SCF-X_a-DV）量子化学分子轨道计算方法的基本特性、主要计算结果及其物理意义。评述了SCF-X_a-DV方法在研究水泥矿物结构与性能关系中的应用,研究体系包括硅酸二钙、硫铝酸盐、铁铝酸盐、铝酸盐、氟铝酸盐、钙钒石及它们的同系物系列。
The fundamentals and characteristics of self-consistent-field discrete variational Xa(SCF-Xa-DV), one of molecular orbital calculating methods in quantum chemistry,as well as the main results in calculating and their physical meaning,are discussed. It is reviewed that the SCF-Xa-DV method is used in studying the relationship between structure and property of cement minerals, such as series of B,y-C2S,3CaO·3Al2O3·Ca-SO4,Ca2Fe2-xAlxO5, calcium aluminate,C11A7·CaF2.ettringites,their homologues and et al.
基金
高校博士点专项科研基金资助
关键词
量子化学
熟料矿物
水泥
结构
性能
cement minerals
structure and property
quantum chemistry
