| H2O2与OH反应的量子化学研究 |
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| 引用本文： | 谭世语,郑旭煦,古昌红.H2O2与OH反应的量子化学研究[J].环境化学,2000,19(1):26-30. |
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| 作者姓名： | 谭世语 郑旭煦 古昌红 |
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| 作者单位： | 1. 重庆大学化学化工学院,重庆,400044
2. 渝州大学化学系,重庆,400033 |
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| 摘 要： | 用从头计算法在ＵＨＦ／６－３１Ｇ＾＊８水平下研究了Ｈ２Ｏ２与ＯＨ的反应机理。通过振动分析确认了过渡态，利用ＧＡＭＥＳＳ程序得到内禀反应坐标（ＩＲＣ），计算了反应活化能，得到与实验较为一致的结果。研究表明，该反应是一步直接的夺氢反应。
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| 关 键 词： | 从头计算 过渡态 量子化学 二氧化氢 降解 |
QUANTUM CHEMICAL STUDY THE REACTION PROCESS OF HYDROGEN PEROXIDE WITH HYDROXYL RADICAL |
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| Tan Shiyu,Zheng Xuxu,Gu Changhong.QUANTUM CHEMICAL STUDY THE REACTION PROCESS OF HYDROGEN PEROXIDE WITH HYDROXYL RADICAL[J].Environmental Chemistry,2000,19(1):26-30. |
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| Authors: | Tan Shiyu Zheng Xuxu Gu Changhong |
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| Abstract: | The ab initio method is used to study the reaction mechanism of the reaction process of H2O2 with OH at UHF/6-31G** level. The transition state (TS) of the reaction is obtained by vibra-tional analysis. On the basis, the reaction path is traced with Fukui' s theory of intrinsic reaction coordinate (IRC) by using the GAMESS program. The activation energy is calculated. The theoretically calculated activation energy is in close agreement with experimental result, this shows that the reaction is one step, direct H-abstraction reaction. |
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| Keywords: | hydrogen peroxide ab initio transition state intrinsic reaction coordinate (IRC) |
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