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 …

Abstract The COLUMBUS Program System allows high‐level quantum chemical
calculations based on the multiconfiguration self‐consistent field, multireference …

Endlich ein Fachbuch, das die Theorie, Methoden und die verschiedenen Arten von Metall-
Ionen-Komplexen in Wasser (Hydrolyse) umfassend behandelt. Geschrieben wurde dieses …

The title compounds,[AnO2 (H2O) 5] n+, n= 1 or 2 and An= U, Np, and Pu, are studied using
relativistic density functional theory (DFT). Three rather different relativistic methods are …

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 …

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 …

The geometries, electronic structures, and vibrational frequencies of two isoelectronic
compounds PuO 2 2+ and PuN 2 have been studied in detail at the density functional theory …

The neptunium (v) cation, NpO2+, contains Np in its most stable oxidation state under a wide
range of conditions in aqueous media. Because of its low positive charge, NpO2+ does not …

To clarify the electronic spectral properties of uranyl (V) complexes systematically, we
measured absorption spectra of three types of pure uranyl (V) complexes:[UVO2 (dbm) …

Neptunium is one of the few radioactive elements that are of great concern in the disposal of
nuclear wastes in the geological repository, due to its hazards and the long half-life of the …