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Electron momentum spectroscopy of NF3
  • ISSN号:1674-1056
  • 期刊名称:Chinese Physics B
  • 时间:2014.11
  • 页码:-
  • 分类:O561.3[理学—原子与分子物理;理学—物理] TQ-1[化学工程]
  • 作者机构:[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
  • 相关基金:Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.
  • 相关项目:用(e, 2e)方法研究若干分子的电子关联效应
中文摘要:

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-adaptedcluster configuration-interaction(SAC-CI) methods. SAC-CI and DFT-B3 LYP 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-B3 LYP are even better than those using the high-level SAC-CI method.

英文摘要:

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 1 a2 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.

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期刊信息
  • 《中国物理B:英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编:欧阳钟灿
  • 地址:北京 中关村 中国科学院物理研究所内
  • 邮编:100080
  • 邮箱:
  • 电话:010-82649026 82649519
  • 国际标准刊号:ISSN:1674-1056
  • 国内统一刊号:ISSN:11-5639/O4
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:406