Theoretical Study on Molecular Structure and Spectrum of Neptunium Oxides

WU Fangxian; DU Leiqiang; DONG Chenzhong; WANG Yongcheng

doi:10.11804/NuclPhysRev.31.01.075

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Article Navigation > Nuclear Physics Review > 2014 > 31(1): 75-80

WU Fangxian, DU Leiqiang, DONG Chenzhong, WANG Yongcheng. Theoretical Study on Molecular Structure and Spectrum of Neptunium Oxides[J]. Nuclear Physics Review, 2014, 31(1): 75-80. doi: 10.11804/NuclPhysRev.31.01.075

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WU Fangxian, DU Leiqiang, DONG Chenzhong, WANG Yongcheng. Theoretical Study on Molecular Structure and Spectrum of Neptunium Oxides[J]. Nuclear Physics Review, 2014, 31(1): 75-80. doi: 10.11804/NuclPhysRev.31.01.075

Theoretical Study on Molecular Structure and Spectrum of Neptunium Oxides

doi: 10.11804/NuclPhysRev.31.01.075

Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physicsand Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;
Joint Laboratory of Atomic and Molecular Physics, Northwest Normal University and Institute of Modern Physicsof Chinese Academy of Sciences,Lanzhou 730070, China;

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2014-03-20

Abstract

The NpO, NpO₂, NpO₃ and Np₂O₃ molecules geometric configurations have been optimized by using the B3LYP method of density functional theory (DFT), and the information of the electron transfers from Np to O atoms has also been analyzed. The results show that NpO, NpO₂, NpO₃ and Np₂O₃ molecules stay in the stable structure when their spin multiplicities are 6, 2, 2 and 9, and symmetries are C_∞v, D_∞h, C_2v and D_3h, respectively; For all molecules, molecular orbitals were formed from Np-6s orbital when energy near 50 eV, formed from Np-6p mixture with O-2s orbitals when the energy near 20 eV, and formed from Np-5f mixture with O-2p orbitals when the energy greater than 11 eV. Meanwhile, the vibrational frequencies and spectral data of the ground state structure have been given. We also identified vibrational modes corresponding to the maximal peaks of infrared spectrum.
- neptunium oxide,
- relativistic effective core potential,
- electronic structure
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Theoretical Study on Molecular Structure and Spectrum of Neptunium Oxides

doi: 10.11804/NuclPhysRev.31.01.075

Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physicsand Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;

Joint Laboratory of Atomic and Molecular Physics, Northwest Normal University and Institute of Modern Physicsof Chinese Academy of Sciences,Lanzhou 730070, China;

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2014-03-20

Key words:

Abstract: The NpO, NpO₂, NpO₃ and Np₂O₃ molecules geometric configurations have been optimized by using the B3LYP method of density functional theory (DFT), and the information of the electron transfers from Np to O atoms has also been analyzed. The results show that NpO, NpO₂, NpO₃ and Np₂O₃ molecules stay in the stable structure when their spin multiplicities are 6, 2, 2 and 9, and symmetries are C_∞v, D_∞h, C_2v and D_3h, respectively; For all molecules, molecular orbitals were formed from Np-6s orbital when energy near 50 eV, formed from Np-6p mixture with O-2s orbitals when the energy near 20 eV, and formed from Np-5f mixture with O-2p orbitals when the energy greater than 11 eV. Meanwhile, the vibrational frequencies and spectral data of the ground state structure have been given. We also identified vibrational modes corresponding to the maximal peaks of infrared spectrum.