碱金属卤化物晶格能的QSPR研究  

QSPR study on lattice energy of alkali metal halide

作　　者：赵鑫[1] 张运陶[1] 李莉[1] 

机构地区：[1]西华师范大学应用化学研究所,四川南充637002

出　　处：《计算机与应用化学》2008年第12期1557-1561,共5页Computers and Applied Chemistry

摘　　要：采用密度泛函理论(DFT)的B3LYP法,对碱金属卤化物从头算。选取11个与晶格能相关的量化参数作为自变量,逐步回归分析碱金属卤化物的晶格能,建立的QSPR方程的相关系数R为0.999,剩余标准偏差s为4.731,F检验值为1927.597;留一法交叉验证结果为R=0.998,s=6.946,表明该模型预测可靠性高。讨论逐步回归引入QSPR方程中的4个量化参数表明,这4个变量物理意义明确,是影响碱金属卤化物晶格能的主要量化参数。此外,本文还以计算出来的量化参数作为自变量,用逐步回归分析方法分别以F心能带E(F)、标准熵S_m^(?)作为因变量构建QSPR方程,也均获得令人满意的结果。Density Functional Theory （DFT） B3LYP method and ab initio method were applied to calculate quantum chemical parameters for alkali metal halide （MX）, the subsystem of alkali metal halide crystal （MX）n. Based on the calculatation, 11 quantum chemical parameters which are relative to the lattice energy （U） of MX are used to constitute an equation of QSPR by stepwise regression （SR）. The last QSPR equation comprises 4 quantum chemical parameters and the correlation coefficient R, the standard derivation s and the F-test statistic value of the equation are 0. 999, 4. 7305 and 927. 5969 respectively. The R and s to the QSPR equation by leave-one-out method are 0. 9979 and 6. 9456, showing that the equation is of high reliability. The physic meanings of the 4 quantum chemical parameters used in the QSPR equation are investigated, and the results indicate that they are the main influential parameters to U of alkali metal halide. Furthermore, another two QSPR equations are formed to the F center energy band and standard entropy of MX by SR, using the same 11 quantum chemical parameters as independent variables. And the results were also satisfying.

关 键 词：碱金属卤化物 晶格能U F心能带E(F) 标准熵Sm^o 量化参数 定量结构性质关系 

分 类 号：O743.3[理学—晶体学] O621.24