| UH和UH2分子的结构与势能函数 |
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| 引用本文： | 罗德礼,孙颖,刘晓亚,蒋刚,蒙大桥,朱正和.UH和UH2分子的结构与势能函数[J].物理学报,2001,50(10):1896-1901. |
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| 作者姓名： | 罗德礼 孙颖 刘晓亚 蒋刚 蒙大桥 朱正和 |
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| 作者单位： | (1)四川大学原子分子物理研究所,成都610065; (2)四川大学原子分子物理研究所,成都610065;中国工程物理研究院,绵阳621900; (3)中国工程物理研究院,绵阳621900 |
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| 基金项目： | 中国工程物理研究院重点基金(批准号:1999Z0505)资助的课题. |
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| 摘 要： | 用相对论有效原子实势(RECP)和密度泛函(B3LYP/SDD)方法研究了UH,UH2基态和低激发态的结构和势能函数,导出了分子的光谱数据.结果表明,UH和UH2的基电子状态分别为X4Π和X3A2,离解能分别为2.886eV和5.249eV,UH2具有C2v对称性,得到了UH和UH2的几个不同的低激发态的结构与光谱数据.应用多体项展式理论以及数字拟合方法
关键词：
UH
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势能函数
分子结构
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| 关 键 词： | UH UH2 势能函数 分子结构 |
| 收稿时间： | 2000-11-27 |
| 修稿时间： | 2001年4月23日 |
STRUCTURE AND POTENTIAL ENERGY FUNCTION INVESTIGATION ON UH AND UH2 MOLECULES |
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| LUO DE-LI,SUN YING,LIU XIAO-YA,JIANG GANG,MENG DA-QIAO and ZHU ZHENG-HE.STRUCTURE AND POTENTIAL ENERGY FUNCTION INVESTIGATION ON UH AND UH2 MOLECULES[J].Acta Physica Sinica,2001,50(10):1896-1901. |
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| Authors: | LUO DE-LI SUN YING LIU XIAO-YA JIANG GANG MENG DA-QIAO and ZHU ZHENG-HE |
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| Abstract: | Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) have been used to optimize the structures and to calculate the potential energy function both for the ground and excited states of UH and UH2 molecules. Results show that the ground state of UH and UH2 molecules are X4Π and X3A2, which belongs to C2v symmetry, and the disassociation energies are 2.886 eV and 5.249ev respectively, and the spectral data of UH and UH2 have also been derived both for the ground and excited state. The potential energy functions of UH and UH2 have been derived based on normal equation fitting method and the many-body expansion theory. The information is useful to mechanism analysis of the aging effect of the hydrogen storage material. |
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| Keywords: | UH UH2 Potential energy function Molecule structure |
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