| Mechanisms and Kinetics of Radical Reaction of O（^1D,^3P） ＋ HCN System |
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| 作者姓名： | HUANG Yu-Cheng ;DU Jin-Yan ;JU Xue-Hai ;YE Shi-Yong ;ZHOU Tao |
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| 作者单位： | School of Chemistry and Materials Science Anhui Normal University，School of Chemistry and Materials Science Anhui Normal University，Department of Chemistry Nanjing University of Science and Technology，School of Chemistry and Materials Science Anhui Normal University，School of Chemistry and Materials Science Anhui Normal University，Wuhu 241000 China，Wuhu 241000 China，Nanjing 210094 China，Wuhu 241000 China，Wuhu 241000 China |
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| 基金项目： | 安徽师范大学校科研和教改项目 |
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| 摘 要： | The reaction of HCN with O（^1D, ^3p） radical has been investigated by density functional theory （DFT） and ab initio methods. The stationary points on the reaction paths （reactants, intermediates and products） were optimized at the （U）B3LYP/aug-cc-pVTZ level. Single-point calculations were performed at the （U）QCISD（T）/aug-cc-pVTZ level for the optimized structures and all the total energies were corrected by zero-point energy. It is shown that there exist three competing mechanisms of oxygen attacking nitrogen O→N, oxygen attacking carbon O→C and oxygen attacking hydrogen O→H. The rate constants were obtained via Eyring transition-state theory in the temperature range of 600～2000 K. The linear relationship between lnk and 1/T was presented. The results show that path 1 is the main reaction channel and the product of NCO ＋ H is predominant.
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| 关 键 词： | 密度泛函理论 反应通道 自由基反应 动态机理 |
Mechanisms and Kinetics of Radical Reaction of O(1D,3P) + HCN System |
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| HUANG Yu-Cheng,;DU Jin-Yan,;JU Xue-Hai,;YE Shi-Yong,;ZHOU Tao.Mechanisms and Kinetics of Radical Reaction of O(1D,3P) + HCN System[J].Chinese Journal of Structural Chemistry,2008,27(4):437-444. |
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| Authors: | HUANG Yu-Cheng DU Jin-Yan JU Xue-Hai YE Shi-Yong ZHOU Tao |
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| Institution: | 1. School of Chemistry and Materials Science, Anhui Normal University, Wuhu 241000, China
2. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | The reaction of HCN with O(1D, 3P) radical has been investigated by density functional theory (DFT) and ab initio methods. The stationary points on the reaction paths(reactants, intermediates and products) were optimized at the (U)B3LYP/aug-cc-pVTZ level.Single-point calculations were performed at the (U)QCISD(T)/aug-cc-pVTZ level for the optimized structures and all the total energies were corrected by zero-point energy. It is shown that there exist three competing mechanisms of oxygen attacking nitrogen O→N, oxygen attacking carbon O→C and oxygen attacking hydrogen O→H. The rate constants were obtained via Eyring transition-state theory in the temperature range of 600～2000 K. The linear relationship between lnk and 1/T was presented. The results show that path 1 is the main reaction channel and the product of NCO H is predominant. |
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| Keywords: | density functional theory reaction channel radical reaction mechanism and kinetics HCN O |
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