| 硝基氢的异构化及分解反应的从头算研究 |
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| 引用本文： | 冯大诚,王镇.硝基氢的异构化及分解反应的从头算研究[J].高等学校化学学报,1994,14(9):1385-1387. |
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| 作者姓名： | 冯大诚 王镇 |
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| 作者单位： | 山东大学理论化学研究室，山东工业大学数理系 |
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| 摘 要： | 用从头计算方法对硝基氢（ＨＮＯ２）体系的异构化及分解反应进行了研究，在６－３１Ｇ水平上，该化合物异构化为反式来酸的势垒为２９２ｋＪ／ｍｏｌ，且不易分解为Ｈ＋ＮＯ２或Ｏ＋ＨＮＯ。
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| 关 键 词： | 硝基氢 异构化 分解反应 从头计算 |
An ab initio Mo Study of the Isomerization and Dissociation of Nitryl Hydride |
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| FENG Da-Cheng,WANG Zhen,WANG Bing-Ze,DENG Cong-Hao.An ab initio Mo Study of the Isomerization and Dissociation of Nitryl Hydride[J].Chemical Research In Chinese Universities,1994,14(9):1385-1387. |
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| Authors: | FENG Da-Cheng WANG Zhen WANG Bing-Ze DENG Cong-Hao |
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| Abstract: | The results of an ab intio MO study of the isomerization and dissociation reaction of nitryl hydride(HNO2)has been reported. It is found that,at 6-31G level, the energy barrier from nitryl hydride HNO_2 to trans-HONO is 292 kJ/mol,and it does not dissociat to H+NO2 or O+HNO easily. |
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| Keywords: | Ab initio Nitryl Hydride Isomerization Dissociation |
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