| N2H2脱氢反应和异构化反应的IRC解析 |
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| 引用本文： | 李学奎 孙家钟. N2H2脱氢反应和异构化反应的IRC解析[J]. 高等学校化学学报, 1989, 10(12): 1238-1241 |
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| 作者姓名： | 李学奎 孙家钟 |
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| 作者单位： | 吉林大学理论化学研究所 |
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| 摘 要： | 用内禀反应坐标(IRC)法讨论了N2H2的脱氢反应机理和异构化反应机理,较完整地阐述了N2H2在位能面上的重排和离解过程.
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| 关 键 词： | 脱氢反应 异构化反应 重排和离解过程 |
| 收稿时间： | 1988-03-21 |
IRC Approach to Dehydrogenation and Isomerization of N_2H_2 |
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| Li Xuekui,Sun Chiachung. IRC Approach to Dehydrogenation and Isomerization of N_2H_2[J]. Chemical Research In Chinese Universities, 1989, 10(12): 1238-1241 |
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| Authors: | Li Xuekui Sun Chiachung |
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| Affiliation: | Institute of Theoretical Chemistry, Jilin University, Changchun |
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| Abstract: | Dehydrogenation and isomerization of N2H2 were studied by means of intrinsic reaction coordinate (IRC) method. Rearrangement and dissociation processes on H2H2 potential energy surface are presented. Equilibrium and transition state geometries have been located by using ab initio SCF with split-valence 4-31G basis set. |
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| Keywords: | Dehydrogenation Isomerization Rearrangement and dissociation processes |
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