Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4812360
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry Program at PNNL [DE-AC05-76RL01830]
- U.S. Department of Energy's Office of Biological and Environmental Research
- Alternate Sponsored Fellowship (ASF)
- Netherlands Organization for Scientific Research (NWO) via the Vici program
- Netherlands Organization for Scientific Research (NWO) via NCF program
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We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2](2+) and [UO2](+) model systems as well as the larger (UO2)-O-VI(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2](2+) and [UO2](+) systems as well as the active-space variant of the CR-EOMCCSD(T) method-CR-EOMCCSd(t)-for the (UO2)-O-VI(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the best appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2](+) molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [(UO2)-O-V(saldien)]-with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010)]. (C) 2013 AIP Publishing LLC.
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