| Density Functional Study on the Mechanism of Collision Reaction among Protons, N2 and Water Vapor |
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| 作者姓名： | 孙昊 潘秀梅 赵岷 刘朋军 苏忠民 王荣顺 |
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| 作者单位： | InstituteofFunctionalMaterialChemistry,FacultyofChemistry,NortheastNormalUniversity,Changchun,Jilin130024,China |
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| 基金项目： | Project supported by Ministry of Education (the training project of elitist) Foundation (No. [2001]3) and the Young Teacher Fund of Northeast Nor-mal University (No. 111382). |
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| 摘 要： | The mechanism of collision reaction among protons, N2 and water vapor was theoretically studied using Density Functional Theory. The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP/6-311 G^** level by the BERNY gradient analysis method. Transition states and intermediates have been identified by vibrational frequency analysis. The relationship among reactants, intermediates, transition states and products was affirmed by IRC calculation. The variations of energy and geometry along the IRC-determined reaction paths were described. The possible reaction pathways were represented and the optimal one was decided from the viewpoint of energy.
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| 关 键 词： | 密度泛函理论 反应机理 质子 氮气 水蒸汽 过渡态 几何构型 |
Density Functional Study on the Mechanism of Collision Reaction among Protons, N_2 and Water Vapor |
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| SUN,Hao PAN,Xiu-Mei ZHAO,Min LIU,Peng-JunSU,Zhong-Min WANG,Rong-ShunInstitute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun,Jilin ,China.Density Functional Study on the Mechanism of Collision Reaction among Protons, N2 and Water Vapor[J].Chinese Journal of Chemistry,2004,22(6):594-598. |
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| Authors: | SUN Hao PAN Xiu-Mei ZHAO Min LIU Peng-JunSU Zhong-Min WANG Rong-ShunInstitute of Functional Material Chemistry Faculty of Chemistry Northeast Normal University Changchun Jilin China |
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| Institution: | SUN,Hao PAN,Xiu-Mei ZHAO,Min LIU,Peng-JunSU,Zhong-Min WANG,Rong-Shun*Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun,Jilin 130024,China |
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| Abstract: | The mechanism of collision reaction among protons, N2 and water vapor was theoretically studied using Den-sity Functional Theory. The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP/6-311+G** level by the BERNY gradient analysis method. Transition states and intermediates have been identified by vibrational frequency analysis. The relationship among reactants, intermediates, transition states and products was affirmed by IRC calculation. The variations of energy and geometry along the IRC-determined reaction paths were described. The possible reaction pathways were represented and the optimal one was decided from the viewpoint of energy. |
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| Keywords: | density functional theory reaction mechanism transition state proton N2 water vapor |
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