三级相互作用下聚四亚甲氧醚链构象性质计算

摘要

Conformational energies of the poly(tetramethylene oxide) chain in the third-order interac-tion approximation are calculated using semiempirical potential function method. Configuration-depen-dent properties of poly(tetramethylene oxide) chain, such as the characteristic ratio, the dipole momentratio and their temperature coefficients, are calculated using statistical weight matrix method based onthe rotational isomeric state(RIS) model. Results show that these values are better than those obtainedfrom the second-order interaction approximation, and the characteristic ratio and the dipole momentratio are in good agreement with experiment.%用半经验势函数计算了聚四亚甲氧醚(poly tetramethylene oxide)链在三级相互作用下的构象能，并用基于旋转异构态近似模型的三级相互作用近似的统计权重矩阵方法计算了该链的特征比、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，有很大程度的改善．