| BrONO2光解反应的理论研究 |
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| 引用本文： | 胡武洪,申伟,徐建华.BrONO2光解反应的理论研究[J].分子科学学报,2005,21(3):40-43. |
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| 作者姓名： | 胡武洪 申伟 徐建华 |
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| 作者单位： | 1. 涪陵师范学院化学系,重庆,408003
2. 涪陵师范学院化学系,重庆,408003;西南师范大学化学化工学院,重庆,400715 |
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| 摘 要： | 采用密度泛函方法,研究了大气臭氧层主要破坏物BrONO2的光解反应机理,在UB3LYP/6-311++G**水平上优化了反应物、产物、中间体和过渡态的几何构型,并在UQCISD(T)/6-311++G**水平上计算了单点能量,为了确证过渡态的真实性,在UB3LYP/6-311++G**水平上进行了内禀反应坐标(IRC)计算和频率分析.研究结果表明,BrONO2的光解反应有两条反应通道,其中生成BrO+NO2的反应活化能较小(14.89 kJ·mol-1),较易发生.
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| 关 键 词： | 光解反应 密度泛函理论 |
| 文章编号： | 1000-9035(2005)03-0040-04 |
| 修稿时间： | 2004年4月28日 |
Theoretical study on photodecomposition reaction of BrONO2 |
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| HU Wu-hong,SHEN Wei,XU Jian-hua.Theoretical study on photodecomposition reaction of BrONO2[J].Journal of Molecular Science,2005,21(3):40-43. |
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| Authors: | HU Wu-hong SHEN Wei XU Jian-hua |
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| Abstract: | By means of the DFT and QCISD methods,the photodecomposition mechanism of BrONO_2 had been studied.The geometries of the reactants,the transition states and the products are completely optimized at the UB3LYP/6-311++G~(**) level.The single point calculation of the species have been performed by UQCISD(T)/6-311++G~(**)(level).All the transition states are verified by the IRC calculations and frequency analysis at UB3LYP/6-311++G~(**) level. |
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| Keywords: | BrONO2 |
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