非金属二元氢化物分子振动固有频率与pK_a常数的定量关系  

A Quantitative Relationship Between pK_a and Molecular Vibration Intrinsic Frequency of Nonmetal Binary Hydrides

作　　者：仇明华[1] 赵立刚[1] 龙云飞[1] 罗娟[1] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201

出　　处：《计算物理》2005年第2期159-162,共4页Chinese Journal of Computational Physics

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.

关 键 词：固有频率 分子振动 氢化物 非金属 pKa 定量关系 二元 常数 结构信息指数 平均绝对误差 关系研究 分子结构 计算原理 相关系数 回归方程 实验值 计算值 

分 类 号：O327[理学—一般力学与力学基础] O561[理学—力学]