Valence orbitals of W(CO)6 using electron momentum spectroscopy

doi:10.1088/1674-1056/20/11/113403

中国物理B ›› 2011, Vol. 20 ›› Issue (11): 113403-113403.doi: 10.1088/1674-1056/20/11/113403

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Valence orbitals of W(CO)₆ using electron momentum spectroscopy

石砳磊, 刘昆, 罗志宏, 宁传刚, 邓景康

Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China

收稿日期:2011-03-04 修回日期:2011-05-17 出版日期:2011-11-15 发布日期:2011-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074144, 10874097, and 10704046) and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20070003146).

Valence orbitals of W(CO)₆ using electron momentum spectroscopy

Shi Le-Lei(石砳磊), Liu Kun(刘昆), Luo Zhi-Hong(罗志宏), Ning Chuan-Gang(宁传刚)^†, and Deng Jing-Kang(邓景康)^†

Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China

Received:2011-03-04 Revised:2011-05-17 Online:2011-11-15 Published:2011-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074144, 10874097, and 10704046) and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20070003146).

摘要/Abstract

摘要： The binding energy spectra and the momentum distributions of the outer valence orbitals of W(CO)₆ have been studied by using electron momentum spectroscopy as well as non-relativistic, scalar relativistic and spin-orbital relativistic DFT-B3LYP calculations. The experimental momentum profiles of the outer valence orbitals obtained with the impact energies of 1200 eV and 2400 eV were compared with various theoretical calculation results. The relativistic calculations could provide better descriptions for the experimental momentum distributions than the non-relativistic ones. Moreover, a new ordering of orbitals 10t_1u, 3t_2g, and 7e_g, i.e., 10t_1u < 3t_2g < 7e_g < 10a_1g, is established in this work.

Abstract: The binding energy spectra and the momentum distributions of the outer valence orbitals of W(CO)₆ have been studied by using electron momentum spectroscopy as well as non-relativistic, scalar relativistic and spin-orbital relativistic DFT-B3LYP calculations. The experimental momentum profiles of the outer valence orbitals obtained with the impact energies of 1200 eV and 2400 eV were compared with various theoretical calculation results. The relativistic calculations could provide better descriptions for the experimental momentum distributions than the non-relativistic ones. Moreover, a new ordering of orbitals 10t_1u, 3t_2g, and 7e_g, i.e., 10t_1u < 3t_2g < 7e_g < 10a_1g, is established in this work.

Key words: W(CO)₆, electron momentum spectroscopy, relativistic effects

中图分类号: (Molecular excitation and ionization)

34.80.Gs

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

石砳磊, 刘昆, 罗志宏, 宁传刚, 邓景康. Valence orbitals of W(CO)₆ using electron momentum spectroscopy[J]. 中国物理B, 2011, 20(11): 113403-113403.

Shi Le-Lei(石砳磊), Liu Kun(刘昆), Luo Zhi-Hong(罗志宏), Ning Chuan-Gang(宁传刚), and Deng Jing-Kang(邓景康) . Valence orbitals of W(CO)₆ using electron momentum spectroscopy[J]. Chin. Phys. B, 2011, 20(11): 113403-113403.

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Valence orbitals of W(CO)₆ using electron momentum spectroscopy

Valence orbitals of W(CO)₆ using electron momentum spectroscopy

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