Relativistic effects on the electronic structure and chemical bonding of UF6

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

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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
Issue number9
Publication statusPublished - Jan 1 1993


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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.