On the electronic structure of the UO2 molecule
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).
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Description/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.
| Item Type: | Article |
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| Related URLs: | |
| Keywords: | 2nd-order perturbation-theory, ionization energies, cross-sections, oxide vapors, spectroscopy, uranium |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 19481 |
| Date Deposited: | 15 Feb 2006 |
| Last Modified: | 01 Jun 2011 13:37 |
| Contributors: | Gagliardi, L. (Author) Roos, B. O. (Author) Malmqvist, P. A. (Author) Dyke, J. M. (Author) |
| Date: | 22 November 2001 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/19481 |
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