Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac-Slater calculation method

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

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

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 UF 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 UF 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.

Original languageEnglish
Pages (from-to)636-640
Number of pages5
JournalChemical Physics Letters
Volume196
Issue number6
DOIs
Publication statusPublished - Aug 28 1992

Fingerprint

Excited states
excitation
superhigh frequencies
Orbital calculations
Excitation energy
Molecular orbitals
Electron transitions
Ground state
Charge transfer
Absorption spectra
Fluorescence
Atoms
molecular orbitals
charge transfer
dissociation
absorption spectra
fluorescence
ground state
Experiments
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac-Slater calculation method. / Onoe, Jun; Takeuchi, Kazuo; Nakamatsu, Hirohide; Mukoyama, T.; Sekine, Rika; Adachi, Hirohiko.

In: Chemical Physics Letters, Vol. 196, No. 6, 28.08.1992, p. 636-640.

Research output: Contribution to journalArticle

Onoe, Jun ; Takeuchi, Kazuo ; Nakamatsu, Hirohide ; Mukoyama, T. ; Sekine, Rika ; Adachi, Hirohiko. / Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac-Slater calculation method. In: Chemical Physics Letters. 1992 ; Vol. 196, No. 6. pp. 636-640.
@article{d399b36513f64045bb87e0f0f46dff93,
title = "Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac-Slater calculation method",
abstract = "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 UF 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 UF 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.",
author = "Jun Onoe and Kazuo Takeuchi and Hirohide Nakamatsu and T. Mukoyama and Rika Sekine and Hirohiko Adachi",
year = "1992",
month = "8",
day = "28",
doi = "10.1016/0009-2614(92)86007-5",
language = "English",
volume = "196",
pages = "636--640",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

}

TY - JOUR

T1 - Theoretical study on the UV excited states of UF6 using the discrete-variational Dirac-Slater calculation method

AU - Onoe, Jun

AU - Takeuchi, Kazuo

AU - Nakamatsu, Hirohide

AU - Mukoyama, T.

AU - Sekine, Rika

AU - Adachi, Hirohiko

PY - 1992/8/28

Y1 - 1992/8/28

N2 - 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 UF 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 UF 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.

AB - 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 UF 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 UF 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.

UR - http://www.scopus.com/inward/record.url?scp=33646658270&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33646658270&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(92)86007-5

DO - 10.1016/0009-2614(92)86007-5

M3 - Article

AN - SCOPUS:33646658270

VL - 196

SP - 636

EP - 640

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -