Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac—Slater calculation method
✍ Scribed by Jun Onoe; Kazuo Takeuchi; Hirohide Nakamatsu; Takeshi Mukoyama; Rika Sekine; Hirohiko Adachi
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 427 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We have performed the relativistic molecular orbital calculations for the ground and UV excited states of UF6, using the discrete-variational Dirac-Slater method. For the ground state of UF6, the formation of the U-F bonding is explained by the relativistic MOs, in contrast to the non-relativistic MOs which fail to give the bonding character between the U and F atoms. The theoretical excitation energies for the charge transfer transitions are in good agreement with the experimental UV absorption spectrum. The changes in the bond overlap population of the excitation can explain the experiments that the excitation in the A-X band leads to fluorescence, while that in the B-X band to the dissociation of U-F bonding. This suggests that the difference in the character of the de-excitation processes is mainly determined by the bonding nature for the initial and the final levels on the excitation.