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• W2037883956 startingPage "7397" @default.
• W2037883956 abstract "Four-component relativistic time-dependent density functional theory (TD-DFT) is used to study charge-transfer (CT) excitation energies of the uranyl molecule as well as the uranyl tetrachloride complex. Adiabatic excitation energies and vibrational frequencies of the excited states are calculated for the lower energy range of the spectrum. The results for TD-DFT with the CAM-B3LYP exchange-correlation functional for the [UO(2)Cl(4)](2-) system are in good agreement with the experimentally observed spectrum of this species and agree also rather well with other theoretical data. Use of the global hybrid B3LYP gives qualitatively correct results, while use of the BLYP functional yields results that are qualitatively wrong due to the too low CT states calculated with this functional. The applicability of the overlap diagnostic of Peach et al. (J. Chem. Phys.2008, 128, 044118) to identify such CT excitations is investigated for a wide range of vertical transitions using results obtained with three different approximate exchange-correlation functionals: BLYP, B3LYP, and CAM-B3LYP." @default.
• W2037883956 created "2016-06-24" @default.
• W2037883956 creator A5049492631 @default.
• W2037883956 creator A5050604856 @default.
• W2037883956 creator A5051833434 @default.
• W2037883956 creator A5083092622 @default.
• W2037883956 date "2012-06-29" @default.
• W2037883956 modified "2023-10-18" @default.
• W2037883956 title "Charge-Transfer Excitations in Uranyl Tetrachloride ([UO₂Cl₄]^2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?" @default.
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• W2037883956 doi "https://doi.org/10.1021/jp3011266" @default.
• W2037883956 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22686595" @default.
• W2037883956 hasPublicationYear "2012" @default.
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