| Structural and spectroscopic properties of small Pun （n= 2-5） molecules |
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| 引用本文： | 贾婷婷,高涛,张云光,雷强华,罗德礼.Structural and spectroscopic properties of small Pun （n= 2-5） molecules[J].中国物理 B,2011,20(11):113601-113601. |
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| 作者姓名： | 贾婷婷 高涛 张云光 雷强华 罗德礼 |
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| 作者单位： | [1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [2]School of Sciences, Xi＇an Institute of Posts and Telecommunications, Xi＇an 710100, China [3]National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China |
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| 摘 要： |
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| 关 键 词： | 分子结构 光谱性质 化学稳定性 密度泛函理论 广义梯度近似 基态结构 分子轨道 热力学性质 |
| 收稿时间： | 2010-11-19 |
Structural and spectroscopic properties of small Pun (n=2-5) molecules |
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| Jia Ting-Ting,Gao Tao,Zhang Yun-Guang,Lei Qiang-Hua and Luo De-Li.Structural and spectroscopic properties of small Pun (n=2-5) molecules[J].Chinese Physics B,2011,20(11):113601-113601. |
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| Authors: | Jia Ting-Ting Gao Tao Zhang Yun-Guang Lei Qiang-Hua and Luo De-Li |
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| Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Sciences, Xi'an Institute of Posts and Telecommunications, Xi'an 710100, China;National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China;National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China |
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| Abstract: | The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pun (n=2-5) molecules are systematically investigated using the methods of general gradient approximation (GGA) of density functional theory (DFT). The results show that the bond length of the lowest-energy structure of Pu2 is 2.578 AA. The ground state structure of Pu3 is a triangle with D3h symmetry, whereas for Pu4, the ground state structure is a square (D4h) and the spin polarization of 16 for molecule Pu5 with square geometry (D4h) is the most stable structure. For the ground state structures, the vibrational spectra as well as thermodynamic parameters are worked out. In addition, the values for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) along with the energy gap of all the Pu2-5 structures are presented. The relevant structural and chemical stabilities are predicted. |
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| Keywords: | Pun molecule molecular geometry vibrational spectrum |
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