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| 摘要: |
| 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。 |
| 关键词: 三级相互作用 旋转异构态 构象能 聚四亚氧醚链 |
| DOI： |
| 分类号:O631 O631.12 |
| 基金项目: |
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| Configuration-dependent Properties of Poly(tetramethylene oxide) Chain in the Third-order Interaction Approximation |
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CHEN Ying-cai REN Jie TANG Xiao-zhen
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| Abstract: |
| Conformational energies of the poly(tetramethylene oxide) chain in the thirdorder interaction approximation are calculated using semiempirical potential function method.Configurationdependent properties of poly(tetramethylene oxide) chain,such as the characteristic ratio, the dipole moment ratio and their temperature coefficients, are calculated using statistical weight matrix method based on the rotational isomeric state(RIS) model. Results show that these values are better than those obtained from the secondorder interaction approximation, and the characteristic ratio and the dipole moment ratio are in good agreement with experiment. |
| Key words: third-order interaction approximation rotational isomeric state conformational energy configuration-dependent property |
