| 硝基氢异构化反应的理论研究 |
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| 引用本文： | 胡海泉.硝基氢异构化反应的理论研究[J].物理化学学报,1998,14(6):544-547. |
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| 作者姓名： | 胡海泉 |
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| 作者单位： | Department of Physics,Liaocheng Teacher's College,Liaocheng 252059 |
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| 摘 要： |
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| 关 键 词： | 从头算 硝基氢 异构化 |
| 收稿时间： | 1997-08-14 |
| 修稿时间： | 1997-09-29 |
Mechanism of the lsomerization of Nitryl Hydride |
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| Hu Hai-Quan.Mechanism of the lsomerization of Nitryl Hydride[J].Acta Physico-Chimica Sinica,1998,14(6):544-547. |
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| Authors: | Hu Hai-Quan |
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| Institution: | Department of Physics,Liaocheng Teacher's College,Liaocheng 252059 |
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| Abstract: | The isomerization of singlet, nitryl hydride (HNO2) has been studied by using ab initio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction is exothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ?mol-1, and nitryl hydride is not easily isomerized to trans-HONO. |
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| Keywords: | Ah initio Nitryl hydride Isomerization |
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