| 3~A’ and 3~A” Energy Surfaces for the VS~ CO_2 →VO~ COS Reaction |
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| 引用本文： | 李明,高树林,张向飞,许菊丽,于仕问,姚立峰,殷丽琴,谢小光.3~A’ and 3~A” Energy Surfaces for the VS~ CO_2 →VO~ COS Reaction[J].结构化学,2008(1). |
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| 作者姓名： | 李明 高树林 张向飞 许菊丽 于仕问 姚立峰 殷丽琴 谢小光 |
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| 作者单位： | Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Department of Chemistry Yunnan University，Kunming 650091 China Department of Chemistry Yuxi Teacher's College Yuxi 653100 China，Kunming 650091 China，Kunming 650091 China，Kunming 650091 China，Kunming 650091 China，Kunming 650091 China，Kunming 650091 China，Kunming 650091 China Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University) Ministry of Education 650091 China |
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| 基金项目： | Supported by the National Natural Science Foundation of China (#20563005)，partially supported by the Center for Advanced Studies of Medicinal，Organic Chemistry of Yunnan University and Yunnan University Innovational Group |
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| 摘 要： | The title reaction proceeds via a one- and two-step mechanism along the 3A" and 3A’ surfaces, respectively. The 3A’ excited state surface has a lower barrier than the 3A" ground state surface (11.6 and 16.0 kcal/mol, respectively). We suggest that, at low energies, the reaction proceeds along the A’ surface and then makes an intersystem crossing to the A" surface and yields the ground state product VO (3∑-), which may explain the small VO cross-section at low energies observed in the experiment
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