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分子轨道近似法研究丝光沸石中铝的相对稳定性
THE RELATIVE STABILITY OF ALUMINIUM IN MORDENITE STUDIED BY MEANS OF CNDO/2
【摘要】 根据单晶结构参数,采用分子轨道近似方法的CNDO/2方案,获得了丝光沸石(K8AI8Si40O06·nH2O)中四种不等价铝T1,T2,T3和T4的相对稳定性为T1<T2<T4<T8。
【Abstract】 The cluster of a five-ring which involves four kinds of unequivalent sites is ta-ken from X-ray single crystal parameter of K+-mordenite. The calculation reultsby means of CNDO/2 show that the stability order of aluminium is T1<T2<T4<T3.
【关键词】 量子化学,分子筛,骨架,铝,稳定性;
丝光沸石;
【Key words】 quantum chemistry, molecular sieve, framework, aluminium, stability; mordenite.;
【Key words】 quantum chemistry, molecular sieve, framework, aluminium, stability; mordenite.;
- 【文献出处】 复旦学报(自然科学版) ,Journal of Fudan University , 编辑部邮箱 ,1990年01期
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