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This article is part of a Special Issue dedicated to Professor T. Ziegler
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This article is part of a Special Issue dedicated to Professor T. Ziegler.
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68349111881
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Dedicated to Prof. Dr. Tom Ziegler on the occasion of his 65th birthday
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Dedicated to Prof. Dr. Tom Ziegler on the occasion of his 65th birthday.
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A comparative relativistic DFT and Ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI)
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[CPMD Version 3.13.1 [computer program]. Copyright IBM Corp. 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001].
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k-Points are special integration points used to sample the first Brillouin zone in reciprocal space. When the unit cell is large enough, that zone is small and integration using just its center (the ?-point) is sufficient.
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k-Points are special integration points used to sample the first Brillouin zone in reciprocal space. When the unit cell is large enough, that zone is small and integration using just its center (the ?-point) is sufficient.
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Which is most probably contained in regions of a more diffuse density shared by all atoms.
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To model the actual disorder, larger supercells with a 50:50 distribution of water molecules over the Fl and Fla sites would have to be employed. This was not pursued, because the concomitant effect on structural parameters and energies are expected to be too small to affect the qualitative conclusions
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To model the actual disorder, larger supercells with a 50:50 distribution of water molecules over the Fl and Fla sites would have to be employed. This was not pursued, because the concomitant effect on structural parameters and energies are expected to be too small to affect the qualitative conclusions.
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According to the relative energies at the SDD(+)-PCM level, water dissociation from la is less endothermic with B3LYP than with the BLYP functional, but only by 2 kcal/mol (Table 3 in ref. 16)
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According to the relative energies at the SDD(+)-PCM level, water dissociation from la is less endothermic with B3LYP than with the BLYP functional, but only by 2 kcal/mol (Table 3 in ref. 16).
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Quantitatively, a "water sublimation energy" from the crystal of ca. 8 kcal/mol (which should be close to the corresponding enthalpy of sublimation) does not indicate a particularly high stability, as it is slightly smaller than the enthalpy of desolvation of a single water molecule from the bulk liquid, 10.0 kcal/mol at 25 CC (cf. Ben-Nairn, ?.,Marcus, Y. J. Chem. Phys. 1984, 81, 2016)
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Quantitatively, a "water sublimation energy" from the crystal of ca. 8 kcal/mol (which should be close to the corresponding enthalpy of sublimation) does not indicate a particularly high stability, as it is slightly smaller than the enthalpy of desolvation of a single water molecule from the bulk liquid, 10.0 kcal/mol at 25 CC (cf. Ben-Nairn, ?.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016).
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