| CHMI／MMA共聚物的量子化学研究 |
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| 引用本文： | 李中华,张桂玲.CHMI／MMA共聚物的量子化学研究[J].哈尔滨师范大学自然科学学报,1999,15(5):78-82. |
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| 作者姓名： | 李中华 张桂玲 |
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| 作者单位： | 哈尔滨师范大学 |
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| 摘 要： | 本文用量子化学从头算方法，在３－１２Ｇ基组水平上对ＣＨＭＩ和ＭＭＡ单体进行了几何全优化，然后在优化构型下，用ＳＴＯ－３Ｇ基组对ＣＨＭＩ／ＭＭＡ共聚物和ＰＭＭＡ分子链的结构单元作了单点计算。
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| 关 键 词： | 共聚物 量子化学从头算 CHMI MMA PMMA |
A QUANTUM-CHEMICAL STUDY ON CHMI/MMA COPOLYMER |
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| Li Zhonghua,Zhang Guiling.A QUANTUM-CHEMICAL STUDY ON CHMI/MMA COPOLYMER[J].Natural Science Journal of Harbin Normal University,1999,15(5):78-82. |
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| Authors: | Li Zhonghua Zhang Guiling |
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| Institution: | Harbin Normal University |
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| Abstract: | Ab-initio calculations are carried out for the CHMI/MMA copolymer unit. The calculated results of intermal rotation energy barriers, bond energies, Mulliken populations and free volumes suggested that these parameters of CHMI/MMA copolymer had higher values than that of PMMA, and the conclusions are in consistence with experimental results. |
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| Keywords: | Copolymer PMMA Ab-initio quantum-chemical calculation |
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