Electron momentum spectroscopy of NF3

doi:10.1088/1674-1056/23/11/113403

中国物理B ›› 2014, Vol. 23 ›› Issue (11): 113403-113403.doi: 10.1088/1674-1056/23/11/113403

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Electron momentum spectroscopy of NF₃

李嘉明, 苗雨润, 邓景康, 宁传刚

Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China
Collaborative Innovation Center of Quantum Matter, Beijing 100084, China

收稿日期:2014-03-18 修回日期:2014-05-06 出版日期:2014-11-15 发布日期:2014-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.

Electron momentum spectroscopy of NF₃

Li Jia-Ming (李嘉明), Miao Yu-Run (苗雨润), Deng Jing-Kang (邓景康), Ning Chuan-Gang (宁传刚)

Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China
Collaborative Innovation Center of Quantum Matter, Beijing 100084, China

Received:2014-03-18 Revised:2014-05-06 Online:2014-11-15 Published:2014-11-15
Contact: Ning Chuan-Gang E-mail:ningcg@tsinghua.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.

摘要/Abstract

摘要：

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.

关键词: electron momentum spectroscopy, Dyson orbital, NF₃, symmetry-adapted-cluster configuration-interaction (SAC-CI) method

Abstract:

Key words: electron momentum spectroscopy, Dyson orbital, NF₃, symmetry-adapted-cluster configuration-interaction (SAC-CI) method

中图分类号: (Molecular excitation and ionization)

34.80.Gs

31.15.V- (Electron correlation calculations for atoms, ions and molecules)

李嘉明, 苗雨润, 邓景康, 宁传刚. Electron momentum spectroscopy of NF₃[J]. 中国物理B, 2014, 23(11): 113403-113403.

Li Jia-Ming (李嘉明), Miao Yu-Run (苗雨润), Deng Jing-Kang (邓景康), Ning Chuan-Gang (宁传刚). Electron momentum spectroscopy of NF₃[J]. Chin. Phys. B, 2014, 23(11): 113403-113403.

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Electron momentum spectroscopy of NF₃

Electron momentum spectroscopy of NF₃

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