三级相互作用下Ploy(trim ethy lene oxide)链的构象性质

Configuration dependent properties of ploy(trimethylence oxide) chain in the third order interaction approximation

基于旋转异构态近似模型 ,用半经验势函数计算了 Ploy( trimethylene oxide)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该链的特征比、偶极矩比等构象性质 .结果表明 ,由三级相互作用近似得到的特征比、偶极矩比比由二级相互作用近似得到的结果有较大的改善 。

Conformational energies of the Ploy(trimethylene oxide) chain in the third order interaction approximation are calculated based on the rotational isomeric state (RIS) model,and by semiempirical potential function method. Configuration dependent properties of Ploy(trimethylene oxide) chain, such as the characteristic ratio, the dipole moment ratio and their temperature coefficients, are calculated by statistical weight matrix method. Results showed these values are better than that obtained from the second-order interaction approximation.