论文部分内容阅读
改进了基团贡献法估算偏心因子的模型,考虑到分子中基团的相互影响,建立一新模型并重新计算基团偏心因子的特征参数。新方法的算术平均误差为0.019,优于以前的结果。
The model of group contribution method to estimate eccentricity factor is improved. Considering the mutual influence of groups in molecule, a new model is established and the characteristic parameters of group eccentricity factor are recalculated. The new algorithm has an arithmetic mean error of 0.019, which is better than the previous one.