Structure of dicaesium tetrachlorodioxouranium(VI)

Watkin, David J.; Denning, R.G.; Prout, Keith

doi:10.1107/s0108270191006777

Cited by 57 publications

(76 citation statements)

References 0 publications

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“…The metric parameters around the [UO 2 Cl 4 ] 2-anion are similar to other examples in the literature with cesium [17] or tetraphenylphosphonium [18] counterions. The arrangement of the dication is unremarkable.…”

Section: Methodssupporting

confidence: 62%

The Coupling of Pyridine and Dichloromethane Mediated by UO₂Cl₂

Baker

Hashem

Motevalli

et al. 2010

Zeitschrift anorg allge chemie

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Section: Methodssupporting

confidence: 62%

The Coupling of Pyridine and Dichloromethane Mediated by UO₂Cl₂

Baker

Hashem

Motevalli

et al. 2010

Zeitschrift anorg allge chemie

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“…The Madelung potential arising from the rest of the crystal was evaluated using formal charges placed at the positions given by the X-ray structure of the pure crystal. 101 We thereby utilized 102 . 105 We explored two different possibilities for the central unit: (a) one where it was split into NpO 2 2+ and Cl 4 4À , and only NpO 2 2+ was treated using IHFSCC, while the ligands were taken into account with different degrees of sophistication (from simple point charges to densities fully relaxed in freeze-and-thaw cycles); and (b) one where the entire NpO 2 Cl 4 2À is calculated with IHFSCC.…”

Section: Results and Discussion A Solvatochromic Shifts Of Acetonmentioning

confidence: 99%

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Gomes

Jacob

Visscher

2008

Phys. Chem. Chem. Phys.

165

247

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We present a simple and efficient embedding scheme for the wave-function based calculation of the energies of local excitations in large systems. By introducing an embedding potential obtained from density-functional theory (DFT) it is possible to describe the effect of an environment on local excitations of an embedded system in wave-function theory (WFT) calculations of the excitation energies. We outline the implementation of such a WFT-in-DFT embedding procedure employing the ADF, Dalton and DIRAC codes, where the embedded subsystem is treated with coupled cluster methods. We then evaluate this procedure in the calculation of the solvatochromic shift of acetone in water and of the f-f spectrum of NpO22+ embedded in a Cs2UO2Cl4 crystal and find that our scheme does effectively incorporate the environment effect in both cases. A particularly interesting finding is that with our embedding scheme we can model the equatorial Cl- ligands in NpO2Cl42- quite accurately, compared to a fully wavefunction-based calculation, and this opens up the possibility of modeling the interaction of different ligands to actinyl species with relatively high accuracy but at a much reduced computational cost.

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“…1, and bond lengths and angles are given in Table 2. Compound 1 is isostructural with the uranium analogue Cs 2 UO 2 Cl 4 , which crystallizes in the monoclinic space group C 2/m [16,17].…”

Section: Resultsmentioning

confidence: 99%