On the electronic structures of Th4+ and Ac3+ hydrate models

Electronic structures of hydrate complex models of Th4+ and Ac3+ ions (Th(H2O)n4+ and Ac(H2O)n3+ (n=1,2,4,6)) were investigated by all-electron four-component relativistic calculations based on the Dirac–Hartree–Fock (DHF) method. Picture of the coordinate bond in the complexes was observed, and the difference between Th4+ and Ac3+ cases was shown. Relativistic effective-core potential (RECP) calculations were also performed on the higher hydrate models to assess the bulk solvation effect by using the conductive polarizable continuum model (CPCM) reaction-field scheme.