Relativistic effects on the electronic structure and chemical bonding of UF6

Jun Onoe, Kazuo Takeuchi, Hirohide Nakamatsu, T. Mukoyama, Rika Sekine, Bong Il Kim, Hirohiko Adachi

Research output: Article

32 Citations (Scopus)

Abstract

We have studied the relativistic effects in the electronic structure and chemical bonding for the ground state of UF6, using the relativistic and nonrelativistic discrete-variational Xa molecular orbital calculations. It is found that two relativistic effects appear in the valence levels; the energy level splitting and upward shift of energies of the molecular orbitale. From the Mulliken population analysis of the valence levels, it is shown that the level splitting is due to mixing of the uranium atomic orbitale with a strong spin-orbit interaction, such as U6p, and the upward shift due to the increase in the screening of the nuclear charge and charge redistribution. The strength of U-F bonding remarkably increases for the relativistic case, because the changes in the radial distributions due to the relativistic effects induce both the decrease in the antibonding interactions and the increase in the bonding ones.

Original languageEnglish
Pages (from-to)6810-6817
Number of pages8
JournalThe Journal of Chemical Physics
Volume99
Issue number9
Publication statusPublished - 1993

Fingerprint

relativistic effects
Electronic structure
electronic structure
valence
Orbital calculations
Uranium
shift
Molecular orbitals
spin-orbit interactions
radial distribution
Electron energy levels
Ground state
uranium
molecular orbitals
Screening
Orbits
screening
energy levels
ground state
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Onoe, J., Takeuchi, K., Nakamatsu, H., Mukoyama, T., Sekine, R., Kim, B. I., & Adachi, H. (1993). Relativistic effects on the electronic structure and chemical bonding of UF6. The Journal of Chemical Physics, 99(9), 6810-6817.

Relativistic effects on the electronic structure and chemical bonding of UF6. / Onoe, Jun; Takeuchi, Kazuo; Nakamatsu, Hirohide; Mukoyama, T.; Sekine, Rika; Kim, Bong Il; Adachi, Hirohiko.

In: The Journal of Chemical Physics, Vol. 99, No. 9, 1993, p. 6810-6817.

Research output: Article

Onoe, J, Takeuchi, K, Nakamatsu, H, Mukoyama, T, Sekine, R, Kim, BI & Adachi, H 1993, 'Relativistic effects on the electronic structure and chemical bonding of UF6', The Journal of Chemical Physics, vol. 99, no. 9, pp. 6810-6817.
Onoe J, Takeuchi K, Nakamatsu H, Mukoyama T, Sekine R, Kim BI et al. Relativistic effects on the electronic structure and chemical bonding of UF6. The Journal of Chemical Physics. 1993;99(9):6810-6817.
Onoe, Jun ; Takeuchi, Kazuo ; Nakamatsu, Hirohide ; Mukoyama, T. ; Sekine, Rika ; Kim, Bong Il ; Adachi, Hirohiko. / Relativistic effects on the electronic structure and chemical bonding of UF6. In: The Journal of Chemical Physics. 1993 ; Vol. 99, No. 9. pp. 6810-6817.
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AU - Kim, Bong Il

AU - Adachi, Hirohiko

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