| BH2+与H2S反应机理的量子化学及电子密度拓扑研究 |
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| 引用本文： | 默丽欣,曾艳丽,赵影,郑世钧,孟令鹏. BH2+与H2S反应机理的量子化学及电子密度拓扑研究[J]. 计算机与应用化学, 2008, 25(1): 42-46 |
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| 作者姓名： | 默丽欣 曾艳丽 赵影 郑世钧 孟令鹏 |
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| 作者单位： | 1. 河北师范大学化学与材料科学学院计算量子化学研究所,河北,石家庄,050016
2. 河北农业大学,河北,保定,071001 |
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| 基金项目： | 国家自然科学基金 , 河北省自然科学基金 |
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| 摘 要： | 采用密度泛函方法B3LYP和耦合簇方法CCSD在6-311 G(d,p)条件中,研究BH_2~ 与H_2S的气相离子-分子反应的微观反应机理。优化反应势能面上各驻点的几何构型,通过振动分析和IRC计算证实中间体和过渡态的真实性和相互连接关系。采用电子密度拓扑分析反应(1)进程中的若干关键点,讨论反应进程中化学键的断裂、生成和变化规律,找到了该反应的结构过渡区(结构过渡态)和能量过渡态。
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| 关 键 词： | 反应机理 电子密度拓扑分析 结构过渡态 能量过渡态 |
| 文章编号： | 1001-4160（2008）01-42-46 |
| 收稿时间： | 2007-08-23 |
| 修稿时间： | 2007-11-23 |
Quantum chemical and topological study on the reaction mechanism of BH2+ with H2S |
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| Mo Lixin,Zeng Yanli,Zhao Ying,Zheng Shijun,Meng Lingpeng. Quantum chemical and topological study on the reaction mechanism of BH2+ with H2S[J]. Computers and Applied Chemistry, 2008, 25(1): 42-46 |
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| Authors: | Mo Lixin Zeng Yanli Zhao Ying Zheng Shijun Meng Lingpeng |
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| Abstract: | The mechanism for the gas phase ion-molecule reaction of BH_2~ with H_2S has been investigated by using the B3LYP/6-311 G(d,p)and CCSD/6-311 G(d,p)methods.The geometries of various stationary points were optimized.Intermediates and transi- tion states were confirmed by vibration analysis.The cleavage and formation of the chemical bonds in the reaction path-way of reaction (1)have been discussed by the topological analysis of electronic density.The"structure transition states"and the"energy transition states"have been found in the channel of the reaction(1). |
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| Keywords: | reaction mechanism topological analysis of electronic density structure transition states energy transition states |
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