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• W2019383469 abstract "Abstract The mass spectrum pattern of DyF 3 (g) and the appearance potentials for identified ions were measured and compared with the respective data obtained previously for DyCl 3 , DyBr 3 , and DyI 3 . The structural parameters, total energies, and vibrational frequencies of DyX 3 , DyX 2 , and DyX (X = F, Cl, Br, I) neutral and single ionized species were determined by quantum‐chemical studies. The theoretical appearance potentials of different ions, calculated from energies of gaseous species, are in the good agreement with the experimental data. Fragmentation energies of the DyX n + ion, where n = 1, 2, 3, were computed and compared with the mass spectra patterns of the respective vapour species. A theoretical electron population analysis indicates the involvement of the s and f valence electrons of Dy in the bond formation as well as in the ionization processes. The σ‐back donation from halogen atoms to the dysprosium center partially compensates the electron density loss. The ionization strengthens the bonding in the DyX and DyX 2 molecules. The ionization of DyX 3 destroys the C 3 v symmetrical structure due to the Jahn−Teller effect. Contrary to the other studied systems, the open shell character of DyX 3 + arises not only from unpaired electrons of dysprosium but also from electron density on halogen atoms. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)" @default.
• W2019383469 created "2016-06-24" @default.
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• W2019383469 date "2004-03-01" @default.
• W2019383469 modified "2023-10-17" @default.
• W2019383469 title "Quantum Chemical Studies of Neutral and Ionized DyX, DyX ₂ , and DyX ₃ Species (X = F, Cl, Br, I) and the Implications for the Mass Spectra of Gaseous DyX ₃" @default.
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• W2019383469 doi "https://doi.org/10.1002/ejic.200300620" @default.
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