A Coupled EXAFS-Molecular Dynamics Study on PuO₂⁺ and NpO₂⁺ Hydration: The Importance of Electron Correlation in Force-Field Building.

ABSTRACT: The physicochemical properties of the monovalent actinyl cations, PuO₂⁺ and NpO₂⁺, in water have been studied by means of classical molecular dynamic simulations. A specific set of cation-water intermolecular potentials based on ab initio potential energy surfaces has been built on the basis of the hydrated ion concept. The TIP4P water model was adopted. Given the paramagnetic character of these actinyls, the cation-water interaction energies were computed from highly correlated wave functions using the NEVPT2 method. It is shown that the multideterminantal character of the wave function has a relevant effect on the main distances of the hydrated molecular cations. Several structural, dynamical, and energetic properties of the aqueous solutions h

SUBMITTER: Raposo-Hernandez G 

PROVIDER: S-EPMC9199009 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature