| 聚丙烯腈PAN分子链的第一性原理研究 |
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| 作者单位： | 四川大学原子与分子物理研究所,成都,610065;河南师范大学物理与信息工程学院,新乡,453007;四川大学原子与分子物理研究所,成都,610065 |
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| 摘 要： | ![]()
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| 关 键 词： | 聚丙烯腈PAN 电荷分布 振动模式 |
First Principles Calculation for the Polyacrylonitrile Chain |
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| Xu Guoliang,Zhu Zhenghe,Ma Meizhong,Jiang Gang,Xie Andong. First Principles Calculation for the Polyacrylonitrile Chain[J]. Chinese Journal of Chemical Physics, 2005, 18(6): 962-966. DOI: 10.1088/1674-0068/18/6/962-966 |
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| Authors: | Xu Guoliang Zhu Zhenghe Ma Meizhong Jiang Gang Xie Andong |
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| Abstract: | ![]()
The equilibrium geometries of the polyacrylonitrile (PAN) chain was theoretically studied using the Hartree-Fock method at the STO-3G levels. As for the optimized structures, the average distance of the C atom couple in the main chain is 155.6 pm; the average distance of the C atom couple in the branch chain is 149.7 pm; the average distance between a C atom bonding with N atom is 115.5 pm. For the charge distribution, because of the influence of a N atom with its comparatively larger negative charge, the C atoms in the main chain are different in their charge distribution. Finally, the vibration models of the chain have been analyzed to clarify the reaction sequence of dehydrogenation and cyclization during pre oxidation and carbonization of the polyacrylonitrile. |
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| Keywords: | Polyacrylonitrile PAN，Charge distribution，Vibrational mode |
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