| OH自由基与CS2反应机理的理论研究 |
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| 引用本文： | 胡武洪,申伟,徐建华,吴兴发.OH自由基与CS2反应机理的理论研究[J].西南师范大学学报(自然科学版),2005,30(1):113-116. |
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| 作者姓名： | 胡武洪 申伟 徐建华 吴兴发 |
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| 作者单位： | 涪陵师范学院,化学系,重庆,涪陵,408003 |
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| 基金项目： | 重庆市教委科学技术研究资助项目(031303). |
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| 摘 要： | 用量子化学密度泛函理论(DFT)和G3方法，对OH自由基与CS2的反应进行了研究,在B3LYP／6-31G*,B3LYP／6-311 G(3df，3pd)G3计算水平上,优化了反应势能面上各驻点的几何构型，并对它们进行了内禀反应坐标(IRC)计算和振动分析，以确定中间体和过渡态的真实性，研究结果表明：OH自由基与CS2反应的产物为COS和SH，计算结果与实验结果一致。
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| 关 键 词： | OH自由基 反应机理 G3方法 |
| 文章编号： | 1000-5471(2005)01-0113-04 |
| 收稿时间： | 5/8/2004 12:00:00 AM |
| 修稿时间： | 2004年5月8日 |
THEORETICAL Studies on the Mechanism of CS2 and OH Radicals Reaction |
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| HU Wu-hong,SHEN Wei,XU Jian-hua,WU Xing-faDept. of Chemistry,Fuling Normal College,Fuling Chongqing ,China.THEORETICAL Studies on the Mechanism of CS2 and OH Radicals Reaction[J].Journal of Southwest China Normal University(Natural Science),2005,30(1):113-116. |
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| Authors: | HU Wu-hong SHEN Wei XU Jian-hua WU Xing-faDept of Chemistry Fuling Normal College Fuling Chongqing China |
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| Institution: | HU Wu-hong,SHEN Wei,XU Jian-hua,WU Xing-faDept. of Chemistry,Fuling Normal College,Fuling Chongqing 408003,China |
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| Abstract: | By means of the density functional theory (DFT) and G3 methods, the reaction between OH and CS_2 had been studied. The geometries for the transition states and the products had been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G (3df, 3pd) and G3 computaional levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. There, the results of this theoretical study indicate that the products of OH radicals reaction with CS_2 were COS and SH. |
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| Keywords: | OH radicals reaction mechanism G3 method |
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