The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Actinides are the heaviest chemical elements with practical relevance. Among them, only
thorium and uranium can be found in nature in substantial quantities, while natural …

This Feature Article seeks to present the current state of knowledge, both experimental and
theoretical, of the electronic structure and bonding in actinyl ions and related species, such …

The electronic structure and magnetic properties of neptunyl (VI), NpO22+, and two neptunyl
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …

Polarized oxygen Kα x-ray absorption and emission spectra, near 530 eV, of a single crystal
of Cs 2 UO 2 Cl 4 are reported. With the aid of density functional theory calculations and the …

Recent developments in molecular relativistic electronic-structure theory are reviewed, with
a particular emphasis on post-Hartree–Fock electron correlation methodology. The …

Electrochemical and complexation properties of neptunium (Np) are investigated in aqueous
perchlorate and nitrate solutions by means of cyclic voltammetry, bulk electrolysis, UV …

The solution chemistry of the actinide elements has been explored in aqueous and organic
solutions. While the relative stabilities of the actinide oxidation states and the types of …

Actinyl complexes are shown, on the basis of known theoretical and experimental results, to
be weak-field complexes in 4/7 of the 5f orbital space, the other 3/7 of this space being …

Theoretical modeling of actinide complexes requires access to structural parameters,
information on electronic, vibration and rotation energy levels and thermodynamics …