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A Quantitative Relationship Between pKa and Molecular Vibration Intrinsic Frequency of Nonmetal Binary Hydrides
QIU Ming-hua, ZHAO Li-gang, LONG Yun-fei, LUO Juan
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2005, 22 (2): 159-162.  
Abstract219)      PDF (207KB)(742)      
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.
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