计算物理 ›› 2005, Vol. 22 ›› Issue (2): 159-162.
• 研究论文 • 上一篇 下一篇
仇明华, 赵立刚, 龙云飞, 罗娟
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QIU Ming-hua, ZHAO Li-gang, LONG Yun-fei, LUO Juan
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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.
关键词: 机械振动, 分子振动, 固有频率, 非金属二元氢化物, 电离常数, QSPR
Abstract: The intrinsic frequency of molecular-vibration of nonmetal binary hydrides is calculated with mechanic vibration theory.Both the fundamental frequency (ω0) and the summed frequency (Σωi) are used as molecular structural indices,and the established model:pKa=A0+A1ω0+A2Σωi is applied in the quantitative relation analysis.It is shown that the estimated correlation coefficient between pKa values and the indices in the data set is larger than 0.995.Comparing the period values with the experimental values of pKa,the mean absolute error is estimated to be less than 1.82.
Key words: mechanic vibration, molecular vibration, intrinsic frequency, binary hydrides of the nonmetals, ionized constant, QSPR
中图分类号:
O641.12
仇明华, 赵立刚, 龙云飞, 罗娟. 非金属二元氢化物分子振动固有频率与pKa常数的定量关系[J]. 计算物理, 2005, 22(2): 159-162.
QIU Ming-hua, ZHAO Li-gang, LONG Yun-fei, LUO Juan. A Quantitative Relationship Between pKa and Molecular Vibration Intrinsic Frequency of Nonmetal Binary Hydrides[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2005, 22(2): 159-162.
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