| 改进CNDO双电子排斥积分近似的新方法及链分子构象能的计算 |
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| 引用本文： | 沈良骏,叶世勇,王磊.改进CNDO双电子排斥积分近似的新方法及链分子构象能的计算[J].淮北煤炭师范学院学报(自然科学版),1994(3). |
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| 作者姓名： | 沈良骏 叶世勇 王磊 |
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| 作者单位： | 安徽师范大学化学系
(沈良骏，叶世勇)，淮北煤炭师范学院化学系(王磊) |
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| 摘 要： | 本文以CNDO为例,分析了半经验量子化学方法用于聚合链构象计算中所遇到的困难,指出双电子排斥积分的近似是产生这类困难的原因。提出了在双电子排斥积分中附加与旋转键对称性有关的项,并计算了聚乙烯的构象能图,得到了与实验相吻合的结果。
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| 关 键 词： | CNDO 构象能 |
A New Method of Improving Two -centre Electron Repulsion on CNDO and the Calculation of Comformation Energy of Polymer Chain. |
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| Shen Liangjun Ye Shiyong.A New Method of Improving Two -centre Electron Repulsion on CNDO and the Calculation of Comformation Energy of Polymer Chain.[J].Journal of Huaibei Coal Industry Teachers College(Natural Science edition),1994(3). |
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| Authors: | Shen Liangjun Ye Shiyong |
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| Abstract: | In this paper,the difficulty of comformation enery calculation of polymer chains using a variety of semi - empirical quantum mechanics methods was analysied. It was pointed out that the difficulty was caused by the approximation of two -centre electron repulsion inteqrals , so ,an addictive term concerned with the symmetry of rotation bonds was proposed. The comformation energy map of polyethylene was calcu-latied and results consistant with the experiment data was otained. |
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| Keywords: | CNDO / 2 conformation |
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