| 化学反应过渡态的计算方法 |
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| 引用本文： | 王沁泌,蒋华良,陈凯先,唐赟,陈建忠,嵇汝运.化学反应过渡态的计算方法[J].化学进展,1997,9(3):253-264. |
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| 作者姓名： | 王沁泌 蒋华良 陈凯先 唐赟 陈建忠 嵇汝运 |
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| 作者单位： | （中国科学院上海药物研究所 上海 200031） |
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| 摘 要： | 化学反应过渡态结构对化学反应机理的研究有重要作用, 但实验上无法直接得到。近年来发展了一些量子化学和分子力学方法, 可以从理论上计算出过渡态结构, 本文对这些计算方法进行了详细介绍。
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| 关 键 词： | 过渡态 量子化学 分子力学 |
| 收稿时间： | 1996-07-01 |
| 修稿时间： | 1997-03-01 |
Calculational Methods on Transition States of Chemical Reactions |
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| Wang Qinmi,Jiang Hualiang,Chen Kaixian,Tang Yun,Chen Jianzhong,Ji Ruyun.Calculational Methods on Transition States of Chemical Reactions[J].Progress in Chemistry,1997,9(3):253-264. |
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| Authors: | Wang Qinmi Jiang Hualiang Chen Kaixian Tang Yun Chen Jianzhong Ji Ruyun |
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| Affiliation: | (Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 200031, China) |
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| Abstract: | The transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally. Recently, some quantum chemical and molecular mechanical methods have been developed and it is possible to calculate the structures of transition states. These methods are reviewed and examined in detail. |
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| Keywords: | transition states quantum chemistry molecular mechanics |
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