| HO_2自由基与SO_2反应机理的研究 |
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| 引用本文： | 张东升,郑雨军.HO_2自由基与SO_2反应机理的研究[J].泰山医学院学报,2009,30(2). |
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| 作者姓名： | 张东升 郑雨军 |
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| 作者单位： | 1. 泰山医学院物理教研室,山东,泰安,271016;山东大学物理学院,山东,济南,251014
2. 山东大学物理学院,山东,济南,251014 |
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| 基金项目： | 泰山医学院自然科学科研计划项目 |
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| 摘 要： | 目的探讨HO2自由基与SO2的反应机理。方法应用密度泛函理论(DFT)和完全机组算法理论计算。结果在B3LYP/6-311++(d,p)水平上优化出了反应通道上各驻点(反应物、中间体、过渡态和产物)的几何构型。在CBS-QB3水平上计算出了各物种的单点能,并对总能量进行了零点校正。结论该反应主要的反应通道是反应物中自由基HO2中的O原子进攻SO2分子中的S原子,形成中间异构体IM2(HSO4),IM2分解形成产物P1(OH+SO3),反应热为72.06 KJ.mol-1。
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| 关 键 词： | 密度泛函理论 完全基组算法 HO2+SO2 反应通道 |
Theoretical study on the reaction mechanism of HO2 radical with SO2 molecule |
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| ZHANG Dong-Sheng,ZHENG Yu-Jun.Theoretical study on the reaction mechanism of HO2 radical with SO2 molecule[J].Journal of Taishan Medical College,2009,30(2). |
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| Authors: | ZHANG Dong-Sheng ZHENG Yu-Jun |
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| Institution: | ZHANG Dong-Sheng 1; 2; ZHENG Yu-Jun2 (1.Dept.of Scientific Research; Taishan Medical College; Taian 271016; China; 2.College of Physics; Shandong University; Jinan 251014; China); |
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| Abstract: | Objective: To explore the reaction of HO2 radical with SO2.Methods: The density function theory and CBS methods were used.Results: At the B3LYP/6-311++(d,p) level,the geometries of all species(reactants,intermediates,transition states and products) were optimized.At 298.15k and 300k,all the energies of the species were obtained with the correction of ZPVE.Conclusion: The calculated results indicate that the major pathway of the reaction is the O atom of HO2 radical to attack S atom of SO2 molecule,forming t... |
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| Keywords: | HO2 SO2 |
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