| Br+H2O反应机理的动力学理论研究 |
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| 引用本文： | 刘玲玲,戴国梁,王永成,耿志远.Br+H2O反应机理的动力学理论研究[J].甘肃联合大学学报(自然科学版),2004,18(2):45-50. |
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| 作者姓名： | 刘玲玲 戴国梁 王永成 耿志远 |
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| 作者单位： | 1. 兰州师范高等专科学校,化学系
2. 西北师范大学,化学化工学院,甘肃兰州,730070 |
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| 摘 要： | 用量子化学密度泛函理论( DFT )对Br原子与H2O分子的反应进行了研究.在B3LYP/6-311G**水平上,优化了反应势能面上各驻点的几何构型,通过频率分析和内禀反应坐标(IRC)计算,对过渡态进行了确认,给出了各反应可能的反应途径.此外,利用经典过渡态理论(CTST)研究了该反应在258.15K ～ 338.15K之间的速率常数变化.
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| 关 键 词： | 溴原子 水 密度泛函 过渡态 速率常数 |
| 文章编号： | 1007-9912(2004)02-0045-06 |
| 修稿时间： | 2004年3月8日 |
A Study on the Mechanism and Rate Constant of the Reaction Br+H2O Using Density Functional Theory |
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| LIU Ling-ling,DAI Guo-liang,WANG Yong-cheng,GENG Zhi-yuan.A Study on the Mechanism and Rate Constant of the Reaction Br+H2O Using Density Functional Theory[J].Journal of Gansu Lianhe University :Natural Sciences,2004,18(2):45-50. |
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| Authors: | LIU Ling-ling DAI Guo-liang WANG Yong-cheng GENG Zhi-yuan |
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| Institution: | LIU Ling-ling~1,DAI Guo-liang~2,WANG Yong-cheng~2,GENG Zhi-yuan~2 |
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| Abstract: | The Reaction of Br+H_2O has been studied by using the Density Function Theory (DFT). The geometries for the reactants, the intermediates, the transition states and the products were completely optimized at the B3LYP/6-311G~(**) levels. All the transition states are verified by the vibration analysis and the internals reaction coordinate calculations. The whole reaction paths are obtained. On the basis of the result of Gaussian 98 output, the rate constants from 258.15 K to 338.15K have been calculated by Conventional Translational State Theory ( CTST ) . |
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| Keywords: | bromine water DFT transition state rate constant |
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