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- W2089199196 abstract "Time-dependent density functional theory (TDDFT) is applied to calculate vertical excitation energies of s-tetrazine, both in the gas-phase and in aqueous solution. The model density functional (PBE0) is obtained by combining the Perdew–Burke–Erzenrhof (PBE) generalized gradient functional with a predetermined amount of exact exchange, while the polarizable continuum model (PCM) is used to mime solvent effects on electronic transitions. Our results in the gas-phase show that the PBE0 functional provides accurate excitations both to valence and to low-lying Rydberg states. At the same time, the experimental solvent shifts in aqueous solution are well reproduced when the solute and the first solvation shell are embedded by a continuum solvent. These results show the potentialities of the combined TDDFT/PCM approach for the study of UV spectra of aromatic compounds." @default.
- W2089199196 created "2016-06-24" @default.
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- W2089199196 date "2000-11-01" @default.
- W2089199196 modified "2023-10-01" @default.
- W2089199196 title "A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution" @default.
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- W2089199196 doi "https://doi.org/10.1016/s0009-2614(00)01082-4" @default.
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