## Abstract By using a set of model reactions, we estimated the heat of formation of gaseous UO~2~^2+^ from quantumβchemical reaction enthalpies and experimental heats of formation of reference species. For this purpose, we performed relativistic density functional calculations for the molecules UO
The Heat of Formation of the Uranyl Dication: Theoretical Evaluation Based on Relativistic Density Functional Calculations.
β Scribed by Lyudmila V. Moskaleva; Alexei V. Matveev; Sven Krueger; Notker Roesch
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
This article deals with the calculation of the shielding tensor of nuclear magnetic Ε½ . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ε½ . including atomic orbitals GIAO is given.
The conventional ab initio method at the closed and open restricted Hartree-Fock levels (RHF, ROHF) and the density functional theory approach at the B3-LYP and UB3-LYP levels, using the 6-31G(+ \*) basis set, were applied to predict the molecular structures, the energetic properties (proton affinit