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基于精确的晶体结构数据并设定B=0.037nm以拟合经验参数R0是通常采用的键价参数推导方法.与此相反,作者提出从分子气相电子衍射的键长设定经验参数R0,然后从晶体结构数据拟合经验参数B.以Pb(Ⅱ)—卤素键为例,PbX_2气相电子衍射Pb—X(X=F,Cl,Br,I)键长分别为0.2036,0.2447,0.2598和0.2804nm,经拟合到最佳B值分别为0.0382,0.040,0.040,0.0386nm,与普适参数B值0.037nm有一定的差距.所提出的键价参数不仅得到比较理想的键价值和计算结果,而且保留了键价参数R_0作为单价键长明确的物理意义.
Based on the accurate crystal structure data and setting B = 0.037 nm to fit the empirical parameter R0, a commonly used method for deriving the bond price parameter, the authors propose that the empirical parameter R0 be set from the bond length of molecular vapor phase electron diffraction and then The experimental data were fitted from the crystal structure data B. For the Pb (II) -halogen bond, the Pb-X (X = F, Cl, Br, I) bond lengths of PbX_2 were 0.2036,0.2447,0.2598 and 0.2804 nm, the best B values were 0.0382,0.040,0.040,0.0386nm, respectively, and there is a certain gap between them and universal parameter B value 0.037nm.The proposed key parameters not only get the ideal bond value and calculation results , But also retains the key price parameter R_0 as a unit price key length of a clear physical meaning.