Electron momentum spectroscopy of NF3
Electron momentum spectroscopy of NF3
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NF3 的电子动量谱
DOI：
10.1088/1674-1056/23/11/113403
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发表时间：
2014
影响因子：
1.7
通讯作者：
Ning Chuan-Gang
中科院分区：
文献类型：
--
作者：
Li Jia-Ming;Miao Yu-Run;Deng Jing-Kang;Ning Chuan-Gang
采用高分辨电子动量谱和高水平计算相结合的方法研究了三氟化氮的电子结构。实验结合能谱和各轨道的动量分布与Hartree-Fock方法、密度泛函理论（DFT）方法和SAC-CI方法的计算结果进行了比较.在aug-cc-pVTZ基组下，SAC-CI和DFT-B3 LYP能很好地再现结合能谱和除1a 2和4 e轨道外的价轨道动量分布.计算结果表明，用DFT-B3 LYP方法计算得到的动量分布比用高水平SAC-CI方法计算得到的动量分布更好。
The electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momentum distributions of each orbital were compared with the results of Hartree—Fock, density functional theory (DFT), and symmetry-adapted-cluster configuration-interaction (SAC-CI) methods. SAC-CI and DFT-B3LYP with the aug-cc-pVTZ basis set can well reproduce the binding energy spectra and the observed momentum distributions of the valence orbitals except 1a2 and 4e orbitals. It was found that the calculated momentum distributions using DFT-B3LYP are even better than those using the high-level SAC-CI method.