二元溴化物系(MBr-M′Br_2)中间化合物形成规律的逐级投影法研究  

Studies on Hierarchical Projection Method Applied to Regularities of Formation of Binary Complex Compound in MBr-M'Br_2 System

作　　者：陆文聪[1] 包新华[1] 刘亮[1] 孔杰 阎立诚[1] 陈念贻[1] 

机构地区：[1]上海大学化学系计算机化学研究室,上海200436

出　　处：《计算机与应用化学》2002年第4期473-476,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(9716214)

摘　　要：提出了一种新的模式识别建模方法-逐级投影法(hierarchical projection method),并将该方法用于二元溴化物系(MBr-M’Br_2)中间化合物形成规律的研究。在由原子键参数(z/r)_M、X_M'、I_M、I_M',张成的多维空间中,能形成和不能形成MBr-M'Br_2系中间化合物的样本点分布在不同的区域。利用HP方法得到的超多面体模型可描述MBr-M'Br_2系中间化合物在多维空间中分布区域的边界,在此基础上预报RbBr-CaBr_2和CsBr-CaBr_2这2个熔盐体系可形成中间化合物,结果得到实验证实。A new pattern recognition method called hierarchical projection (HP) method has been proposed for investigating the regularities of formation of binary complex compound in MBr-M'Br2 system, using the atomic parameters (z/r)M,XM',IM,IM, It has been found that the representative points of binary complex compound-forming of MBr-M'Br2 systems and those of systems without binary complex compound are distributed in different regions in the multidimensional space spanned by the atomic parameters . By using HP method, a hyper-polyhedron model can be obtained to describe the boundaries of the zone where all the samples of binary complex compound-forming are distributed. It is proved that RbBr-CaBr2 and CsBr-CaBr2 are binary complex compound-forming system according to the hyper-polyhedron model obtained by HP mehod.

关 键 词：二元溴化物 形成规律 逐级投影法 模式识别 形成判据 原子参数 中间化合物 熔盐 相图 

分 类 号：O613.43[理学—无机化学] TP391.4[理学—化学]