| O2的外电场效应研究 |
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| 引用本文： | 徐国亮,肖小红,刘玉芳,孙金锋,朱遵略,张现周.O2的外电场效应研究[J].原子与分子物理学报,2008,25(3):721-726. |
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| 作者姓名： | 徐国亮 肖小红 刘玉芳 孙金锋 朱遵略 张现周 |
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| 作者单位： | 河南师范大学物理与信息工程学院,新乡,453007 |
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| 基金项目： | 河南师范大学青年基金
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河南省教育厅基础研究项目 |
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| 摘 要： | 本文首先采用多种方法,分别在不同的基组水平下,对O2的几何构型进行了优化,然后用密度泛函(DFT)(b3p86)方法在6-31G(d)基组水平上,在不同的外电场作用下,对O2的平衡结构进行了优化计算.在得到稳定几何构型的基础上,计算和讨论了偶极外电场对O2基态的几何构型、电偶极矩、原子电荷数的分布、振动频率、轨道能级分布等性质的影响.
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| 关 键 词： | O2 外电场 密度泛函 几何结构 基态 |
| 收稿时间： | 4/25/2007 4:03:08 PM |
| 修稿时间： | 6/11/2007 7:44:58 PM |
Exploring the effects of External Electric field on the oxygen molecule |
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| Xu Guo-liang,Xiao Xiao-hong,LIU YU-Fang,SUN Jin-Feng,ZHU Zun-Lue and ZHANG Xian-Zhou.Exploring the effects of External Electric field on the oxygen molecule[J].Journal of Atomic and Molecular Physics,2008,25(3):721-726. |
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| Authors: | Xu Guo-liang Xiao Xiao-hong LIU YU-Fang SUN Jin-Feng ZHU Zun-Lue and ZHANG Xian-Zhou |
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| Institution: | Department of physics,Henan Normal University.,Department of physics,Henan Normal University. |
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| Abstract: | In this paper, first, the geometric structure of ground state of oxygen molecule is optimizated by many methods and with various basis sets levels. Then the equilibrium geometries of O2 under external electric field is optimizated in Density Functional Theory (DFT)(b3p86) with basis sets 6-31g(d). Based on the steady geometric structure, we calculate and analyse the change of geometry, dipole moments, total atomic charges distrination, frequence and energy levels of O2 under different external electric fields. |
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| Keywords: | oxygen molecule external electric field density functional theory (DFT) geometry ground state |
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