| HONO与HCl反应的量子化学研究 |
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| 引用本文： | 谢兵,申伟,胡武洪.HONO与HCl反应的量子化学研究[J].重庆师范大学学报(自然科学版),2005,22(3):101-104. |
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| 作者姓名： | 谢兵 申伟 胡武洪 |
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| 作者单位： | 涪陵师范学院,化学系,重庆,涪陵,408003;涪陵师范学院,化学系,重庆,涪陵,408003;涪陵师范学院,化学系,重庆,涪陵,408003 |
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| 基金项目： | 重庆市教委应用基础研究资助 |
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| 摘 要： | 用量子化学密度泛函理论(DFT)和四次组态相互作用(QCISD(T)),对HONO与HCl的反应进行了研究.在B3LYP/6-311G**计算水平上,优化了反应势能面上各驻点的几何结构.在QCISD(T)/6-311G**水平上计算了单点能量.确定了反应机理,HONO与HCl反应主要生成产物为ClNO H2O.
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| 关 键 词： | 亚硝酸 HCl DFT QCISD 反应机理 |
| 文章编号： | 1672-6693(2005)03-0101-04 |
| 修稿时间： | 2005年1月17日 |
Theoretical Study of Reaction Between HONO and HCl |
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| XIE Bing,SHEN Wei,HU Wu-hong.Theoretical Study of Reaction Between HONO and HCl[J].Journal of Chongqing Normal University:Natural Science Edition,2005,22(3):101-104. |
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| Authors: | XIE Bing SHEN Wei HU Wu-hong |
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| Abstract: | By means of the density functional theory (DFT) and QCISD(T) method, the reaction between HONO and HCl is studied. The geometries of the reactants, the transition states, and the products are completely optimized at the B3LYP/6-311G~(**) computational levels. The reliable energies are also computed by employing the quadratic CI calculation at the QCISD(T)/6-311G~(**) level. In view of energies, the channel of forming the products ClNO+H_2O is more favorable. The mechanism of the reaction is confirmed. |
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| Keywords: | HONO HCl DFT QCISD mechanism of reaction |
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