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Thermodynamics of tetravalent thorium and uranium complexes from first-principles calculations.
J Phys Chem A ; 117(23): 4988-95, 2013 Jun 13.
Artigo em Inglês | MEDLINE | ID: mdl-23675905
ABSTRACT
Enthalpies of formation for the ThX4 and UX4 (X = F, Cl, OH) species have been investigated with density functional theory and coupled-cluster methods. ThX4 molecules are all confirmed as tetrahedral, while all UX4 molecules are predicted to adopt D2d symmetry using density functional theory. Multireference coupled cluster approaches confirm the D2d symmetry for UF4. The bonding is mostly ionic, and predicted formation energies for the halogen species show good agreement with experiment. Our calculated hydration energy of UF4 (-54.0 kcal/mol) is in very good agreement with the experimental data (-54.8 kcal/mol). We predict CCSD(T) formation energies of ΔfG[U(OH)4(g)] = -286.3 kcal/mol and ΔfG[U(OH)4(aq)] = -318.7 kcal/mol. ΔfG[U(OH)4(aq)] is 21 kcal/mol less stable than the established experimental thermodynamic data.
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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Compostos Organometálicos / Teoria Quântica / Termodinâmica / Tório / Urânio Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2013 Tipo de documento: Artigo País de afiliação: Estados Unidos