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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。
B3LYP method using density functional theory (DFT), ab initio calculations for alkali metal halides. Eleven lattice energy-related quantitative parameters were selected as independent variables, and the lattice energy of alkali metal halides was analyzed by stepwise regression. The correlation coefficient R of QSPR equation established was 0.999, the residual standard deviation s was 4.731 and the F test value was 1927.597 ; The result of one-way cross validation is R = 0.998, s = 6.946, indicating that the model has high reliability. Discussion Stepwise regression The four quantitative parameters introduced into the QSPR equation show that these four variables have a clear physical meaning and are the main quantitative parameters that affect the lattice energy of alkali metal halides. In addition, the QSPR equations were also constructed by using the quantized parameters calculated as independent variables and the stepwise regression analysis using the F (subscript E) band energy (F) and the standard entropy S_m ~ (?) As the dependent variables respectively. the result of.