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On the electronic structure of the UO2 molecule

On the electronic structure of the UO2 molecule
On the electronic structure of the UO2 molecule
The structure and vibrational frequencies of the UO2 molecule have been determined using multiconfigurational wave functions (CASSCF/CASPT2), together with a newly developed method to treat spin-orbit coupling. The molecule has been found to have a (5f phi)(7s), (3)Phi (u), Omega = 2 ground state with a U-O bond distance of 1.77 Angstrom. The computed antisymmetric stretching a. frequency is 923 cm(-1) with a 16/18 isotope ratio of 1.0525 which compares with the experimental values of 915 cm(-1) and 1.0526, respectively. Calculations of the first adiabatic ionization energy gave the value 6.17 eV, which is 0.7 eV larger than the currently accepted experimental result. Reasons for this difference are suggested.
2nd-order perturbation-theory, ionization energies, cross-sections, oxide vapors, spectroscopy, uranium
1089-5639
10602-10606
Gagliardi, L.
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Roos, B. O.
9bf382c5-6c78-4c35-9caa-88345a5b42dc
Malmqvist, P. A.
6dad5609-5358-4ae8-96a8-f6b77b67d166
Dyke, J. M.
46393b45-6694-46f3-af20-d7369d26199f
Gagliardi, L.
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Roos, B. O.
9bf382c5-6c78-4c35-9caa-88345a5b42dc
Malmqvist, P. A.
6dad5609-5358-4ae8-96a8-f6b77b67d166
Dyke, J. M.
46393b45-6694-46f3-af20-d7369d26199f

Gagliardi, L., Roos, B. O., Malmqvist, P. A. and Dyke, J. M. (2001) On the electronic structure of the UO2 molecule. Journal of Physical Chemistry A, 105 (46), 10602-10606. (doi:10.1021/jp012888z).

Record type: Article

Abstract

The structure and vibrational frequencies of the UO2 molecule have been determined using multiconfigurational wave functions (CASSCF/CASPT2), together with a newly developed method to treat spin-orbit coupling. The molecule has been found to have a (5f phi)(7s), (3)Phi (u), Omega = 2 ground state with a U-O bond distance of 1.77 Angstrom. The computed antisymmetric stretching a. frequency is 923 cm(-1) with a 16/18 isotope ratio of 1.0525 which compares with the experimental values of 915 cm(-1) and 1.0526, respectively. Calculations of the first adiabatic ionization energy gave the value 6.17 eV, which is 0.7 eV larger than the currently accepted experimental result. Reasons for this difference are suggested.

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More information

Published date: 22 November 2001
Keywords: 2nd-order perturbation-theory, ionization energies, cross-sections, oxide vapors, spectroscopy, uranium

Identifiers

Local EPrints ID: 19481
URI: http://eprints.soton.ac.uk/id/eprint/19481
ISSN: 1089-5639
PURE UUID: bc89abb4-5b47-4200-bba0-3c13baabcb07
ORCID for J. M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 15 Feb 2006
Last modified: 19 Nov 2019 02:03

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