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   

  1. 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)   

  1. 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:

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:

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.

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)