| Potential Energy Surfaces of Nitrogen Dioxide for the Ground State |
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| 作者姓名： | 邵菊香 朱正和 程新路 杨向东 |
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| 作者单位： | [1]Key Laboratory of Computational Physics, Yibin University, Yibin 644007 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 10376021 and 10676025, and the Scientific Research Fund of Sichuan Provincial Education Department （2006A131）. |
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| 摘 要： | The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.
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| 关 键 词： | 电位 二氧化氮 地面状况 物理学 |
| 收稿时间： | 2007-3-20 |
| 修稿时间： | 2007-03-20 |
Potential Energy Surfaces of Nitrogen Dioxide for the Ground State |
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| SHAO Ju-Xiang,ZHU Zheng-He,CHENG Xin-Lu,YANG Xiang-Dong.Potential Energy Surfaces of Nitrogen Dioxide for the Ground State[J].Chinese Physics Letters,2007,24(7):1879-1882. |
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| Authors: | SHAO Ju-Xiang ZHU Zheng-He CHENG Xin-Lu YANG Xiang-Dong |
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| Institution: | Key Laboratory of Computational Physics, Yibin University, Yibin 644007Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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| Abstract: | |
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| Keywords: | 31 50 Bc 33 15 Hp 33 15 Fm |
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