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

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

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.

Keywords: W(CO)₆ electron momentum spectroscopy relativistic effects

Received: 04 March 2011
Revised: 17 May 2011
Accepted manuscript online:

PACS:	34.80.Gs	(Molecular excitation and ionization)
	31.15.aj	(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

Fund: 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).

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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 2011 Chin. Phys. B 20 113403

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