| 双自由基CH2与O3反应机理的理论研究 |
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| 引用本文： | 胡海泉,刘成卜. 双自由基CH2与O3反应机理的理论研究[J]. 高等学校化学学报, 1998, 19(12): 2023-2025 |
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| 作者姓名： | 胡海泉 刘成卜 |
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| 作者单位： | 1. 聊城师范学院物理系, 聊城, 252059;2. 山东大学化学院, 济南, 250100 |
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| 基金项目： | 国家自然科学基金，29473106， |
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| 摘 要： | 用于制冷剂和发泡剂的氯氟烃(CFCs)是破坏臭氧层的主要物质.对氯氟烃类化合物及其降解产物(包括光解、光氧化和化学反应产物等)在大气中行为问题的研究是大气化学研究的重要内容.
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| 关 键 词： | 从头算 双自由基CH2 臭氧 反应机理 势能剖面 |
| 收稿时间： | 1997-11-17 |
A Theoretical Study of the Reaction Mechanism of the Biradical CH2 and O3 |
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| HU Hai-Quan,LIU Cheng-Bu. A Theoretical Study of the Reaction Mechanism of the Biradical CH2 and O3[J]. Chemical Research In Chinese Universities, 1998, 19(12): 2023-2025 |
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| Authors: | HU Hai-Quan LIU Cheng-Bu |
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| Affiliation: | 1. Department of Physics, Liaocheng Teacher's College, Liaocheng, 252059;2. College of Chemistry, Shandong University, Jinan, 250100 |
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| Abstract: | The reaction mechanism of the singlet biradical CH 2 and O 3 has been studied by using ab initio method at HF level with 6 31G(d) basis set. The mechanism reveals that the reactant molecules are combined first to an energy enriched intermediate, and then the intermediate is decomposed to CH 2O and O 2. The reaction is exothermic by 697.12 kJ/mol. |
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| Keywords: | Ab initio Biradical CH 2 Ozone Reaction mechanism Potential curve |
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