## 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 Gaseous PuO22+ from Relativistic Density Functional Calculations.
β Scribed by Lyudmila V. Moskaleva; Alexei V. Matveev; Joachim Dengler; 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
Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcalrmol by using the total energy calculated by density functional theory, plus bond and group equivalents and statistical mechanical corrections. The necessary equivalents were assigned to bonds and groups in m
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.