First-principles theory of multipolar order in actinide dioxides
نویسندگان
چکیده
منابع مشابه
Approaching actinide(+III) hydration from first principles.
A systematic computational approach to An(III) hydration on a density-functional level of theory, using quasi-relativistic 5f-in-core pseudopotentials and valence-only basis sets for the An(III) subsystems, is presented. Molecular structures, binding energies, hydration energies, and Gibbs free energies of hydration have been calculated for [An(III)(OH(2))(h)](3+) (h = 7, 8, 9) and [An(III)(OH(...
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ژورنال
عنوان ژورنال: Comptes Rendus Physique
سال: 2014
ISSN: 1631-0705
DOI: 10.1016/j.crhy.2014.07.003