摘要
提出了非金属二元氢化物分子振动固有频率的计算原理与方法.将基频和总频作为结构信息指数用于非金属二元氢化物的分子结构与pKa常数的定量关系研究,结果表明,其相关系数大于0 995,得到的回归方程用于pKa的计算,计算值与实验值比较,平均绝对误差小于1 82.
The intrinsic frequency of molecular-vibration of nonmetal binary hydrides is calculated with mechanic vibration theory.Both the fundamental frequency(ω_0)and the summed frequency (Σω_i) are used as molecular structural indices,and the established model:pK_a=A_0+A_1ω_0+A_2Σω_i is applied in the quantitative relation analysis.It is shown that the estimated correlation coefficient between pK_a values and the indices in the data set is larger than 0.995.Comparing the period values with the experimental values of pK_a,the mean absolute error is estimated to be less than 1.82.
出处
《计算物理》
CSCD
北大核心
2005年第2期159-162,共4页
Chinese Journal of Computational Physics