| 饮用水中有机污染物分子的VRML模型 |
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| 引用本文： | 李欣,齐晶瑶,袁一星.饮用水中有机污染物分子的VRML模型[J].环境化学,2004,23(4):424-426. |
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| 作者姓名： | 李欣 齐晶瑶 袁一星 |
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| 作者单位： | 哈尔滨工业大学应用化学系,哈尔滨,150090;北京工业大学环境与能源学院,北京,100022 |
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| 基金项目： | 黑龙江省自然科学基金资助项目 (项目编号 :E0 2 0 4) |
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| 摘 要： | 用半经验量子化学计算MNDO-PM3方法，计算了腐殖酸(HA)和3-氯-4-(二氯甲基)-5一羟基-2(5H)-呋喃酮(MX)的几何构型、电子结构等．用MolSurf软件建立了HA和MX的VRML(虚拟现实造型语言)模型．
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| 关 键 词： | 饮用水 有机污染物 分子 虚拟现实造型语言 |
VRML MODELS OF ORGANIC POLLUTANTS IN DRINKING WATER |
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| LI Xin,QI Jing yao,YUAN Yi xing.VRML MODELS OF ORGANIC POLLUTANTS IN DRINKING WATER[J].Environmental Chemistry,2004,23(4):424-426. |
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| Authors: | LI Xin QI Jing yao YUAN Yi xing |
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| Institution: | LI Xin 1 QI Jing yao 2 YUAN Yi xing 2 |
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| Abstract: | Semi empirical MNDO PM3 method was used to optimize the molecular geometry of humic acid and 3 chloro 4(dichloromethyl) 5 hydroxy 25H] furanone.The virtual reality modeling language(VRML)molecular models have been investigated using MolSurf software.These VRML molecular models can be viewed from freely chosen viewpoints.The visualization is not simply a display of some final computational results,but the graphical representation and the user interacting with it is the continuous source of new information. |
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| Keywords: | drinking water organic pollutants molecular VRML |
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