Title: Electronic structure and spectrum of UO2(2+ )and UO2Cl4(2-)
Authors: Pierloot, Kristine ×
van Besien, Els #
Issue Date: Jan-2005
Publisher: Amer inst physics
Series Title: Journal of Chemical Physics vol:123 issue:20 pages:204309
Abstract: A theoretical study is presented of the electronic spectra of the UO22+ and UO2Cl42- ions, based on multiconfigurational perturbation theory (CASSCF/CASPT2), combined with a recently developed method to treat spin-orbit coupling [P.-A. Malmqvist , Chem. Phys. Lett. 357, 230 (2002); B. O. Roos and P.-A. Malmqvist, Phys. Chem. Chem. Phys. 6, 2919 (2004)]. The results are compared to the experimental spectroscopic data obtained for uranyl ions in Cs2UO2Cl4 crystals from Denning [Struct. Bonding (Berlin) 79, 215 (1992)] and to previous theoretical calculations performed using a combined configuration-interaction spin-orbit treatment [Z. Zhang and R. M. Pitzer, J. Phys. Chem. A 103, 6880 (1999); S. Matsika and R. M. Pitzer, J. Phys. Chem. A. 105, 637 (2001)]. As opposed to the latter results, the calculations performed in this work point to a significant effect of the weakly bound equatorial chlorine ligands on the excitation energies. (c) 2005 American Institute of Physics.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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