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
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
22 November 2001
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), .
(doi:10.1021/jp012888z).
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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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
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Date deposited: 15 Feb 2006
Last modified: 16 Mar 2024 02:36
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Author:
L. Gagliardi
Author:
B. O. Roos
Author:
P. A. Malmqvist
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