| 壳聚糖膜的量子化学计算 |
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| 引用本文： | 翟秀静,周亚光,何怡江.壳聚糖膜的量子化学计算[J].分子科学学报,1997(2). |
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| 作者姓名： | 翟秀静 周亚光 何怡江 |
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| 作者单位： | 东北大学有色冶金系!沈阳，110006(翟秀静)，哈尔滨师范大学!哈尔滨，150080(周亚光)，天津铜厂!天津，300000(何怡江) |
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| 摘 要： | 采用Gaussian92程序，用AM1半经验量子化学方法优化壳聚糖膜模型的分子结构，在此基础上用量子化学从头算STO-3G方法计算，研究了壳聚糖-戊二醛的阳离子膜和阴离子膜的几何构型、能量、键序和电子迁移，讨论了膜形成的成键形式和膜的结构及稳定性
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| 关 键 词： | 壳聚糖膜 量子化学计算 从头算 |
Quantum Chemistry Study on the Chitin Membrane |
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| Zhai Xiujing.Quantum Chemistry Study on the Chitin Membrane[J].Journal of Molecular Science,1997(2). |
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| Authors: | Zhai Xiujing |
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| Abstract: | The Structure of chitin Complex membranes were researched by Semi-empiricaland abinit quantum chemical calculation. The calculation showed that Combination of aminogrowp and aldehyde group was the mose stable structure. The Calculation discussed the geometric configuration energy. The transter of electronic cloud and bond order of cation membrane and anion membrane. |
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| Keywords: | Chitin membrane Quantum chemistry Calculation Abinit quantum chemical calculation |
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