一个用于预测化合物生成焓的新结构参数

A New Structural Parameter Used for Estimating Standard Molar Enthalpy of Formation of Compounds

借助元素有效主量子数、主量子数、电负性及电负性差定义了一个新的结构参数Xl，与20种过渡元素化合物的标准生成焓显示高度的线性相关性，通过最小二乘法建立的回归方程的相关系数为0．999，并在α=0．01水平下通过F检验。结果表明Xl计算简单，物理意义明确，预测结果令人满意。

The effective principal quantum number, principal quantum number were used to define the molecular structural parameter Xb. There is a high correlativity between standard formation enthalpies AfHmo of 20 cmpounds and Xb, with the coefficient of correlation being 0. 999. The linear regxession equation △fHmθ = 155.83 ＋ 1041.66Xb is built up by the least square method, and proved highly effective by the F test under the significance level α = 0.01 .The results suggest that Xb is a useful parameter in predicting compounds＇ properties.