| CIONO2与O(3P)的反应机理 |
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| 引用本文： | 蔡小萍,方德彩,傅孝愿.CIONO2与O(3P)的反应机理[J].物理化学学报,2000,16(8):689-693. |
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| 作者姓名： | 蔡小萍 方德彩 傅孝愿 |
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| 作者单位： | Department of Chemistry,Beijing Normal University,Beijing 100875 |
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| 基金项目： | 国家自然科学基金资助项目(29603002) |
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| 摘 要： | 采用密度泛函方法Ｂ３ＬＹＰ／６－３１Ｇ＾＊研究了反应Ｏ（＾３Ｐ）＋ＣｌＯＮＯ２→ＣｌＯ＋ＮＯ３反应Ｏ（＾３Ｐ）＋ＣｌＯＮＯ２→Ｏ２＋ＣｌＯＮＯ的反应机。该结果与大部分实验者的推论是一致的，对于后一反应，其两种反应途径的活化势垒较为相近，表明两种反应途径均是可能的。
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| 关 键 词： | 硝酸氯 密度泛函法 反应机理 三重态氧O(3P) |
| 收稿时间： | 1999-12-06 |
| 修稿时间： | 1999年12月6日 |
Reaction Mechanism of ClONO2 and O (3p) |
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| Cai Xiao-Ping,Fang De-Cai,Fu Xiao-Yuan.Reaction Mechanism of ClONO2 and O (3p)[J].Acta Physico-Chimica Sinica,2000,16(8):689-693. |
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| Authors: | Cai Xiao-Ping Fang De-Cai Fu Xiao-Yuan |
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| Institution: | Department of Chemistry,Beijing Normal University,Beijing 100875 |
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| Abstract: | The reaction mechanism of reaction O(3P) + CIONO_2→CIO + NO_3 and reaction O(3P) + CIONO_2 →O_2→CIONO has been studied with B3LYP/6-31G* method. The results show that the activation energy of the first reaction is 1. 79kJ?mol-1. There are two possible reaction pathways for the second reaction: O (3P) attacks two different oxygen atoms of CIONO_2. The activation energies are 90.56 and 96.60 kJ?mol-1 respectively. The first reaction is therefore the main reaction because of its low activation energy. And the two reaction pathways of the second reaction can occur simultaneously for their same order of magnitude of activation energies. |
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| Keywords: | Chlorine nitrate B3LYP Reaction mechanism O(3P) |
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