论文部分内容阅读
基于旋转异构态近似模型 ,用半经验势函数计算了聚氧乙烯 (POE)链在三级相互作用下构象能 ,并用三级相互作用近似下的统计权重矩阵方法计算了POE链的特征比、偶极矩比等构象性质 .结果表明 ,当考虑了三级相互作用时 ,计算结果和实验值符合得比较好 ,与由二级相互作用近似得到的结果相比 ,在很大程度上得到了改善
Based on the approximation model of rotational isomerism, the conformational energy of polyoxyethylene (POE) chains under three-level interaction was calculated by semi-empirical potential function and the characteristic ratio of POE chains was calculated by using the statistical weight matrix method under three-level interaction approximation , Dipole moment ratio and other conformational properties. The results show that when considering the three-level interaction, the calculated results are in good agreement with the experimental values. Compared with the results obtained by the approximation by the second-order interaction, Improved