The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the effect of bulk water. Our results suggest that the coordination number (CN) for both Th(IV) and NP(IV) should be 9, in accordance to some experimental and theoretical results from the literature. The structural values for average oxygen-metal distances are within 0.01 Å compared to experimental data, and also within the experimental error. The calculated ΔG are in very good agreement with experimental reported values, with deviations at CN = 9 lower than 1% for both Th(IV) and Np(IV). The hydrolysis constants are also in very good agreement with experimental values. Finally, our methodology has the advantage of using a GGA functional (BP86) that not only makes the calculations more affordable computationally than hybrid functional or ab initio molecular dynamics simulations (Car-Parrinello) calculations, but also opens the perspective to use resolution of identity (RI) calculations for more extended systems.
A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (%181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.
As originally published, the article contained a few minor errors. In order to avoid any confusion or misunderstanding, we would like to make the following corrections:1) The correct temperature for entropy calculations was 298.15 k and not 198.15 K; the correct grid quadrature employed for the numerical XC term was m3 and not m5.
2)The last line in abstract should be: BFinally, this methodology has the advantage…^instead of BFinally, our methodology has the advantage…^. 3) On page 69-4, before the equations (7) and (8) should be:BThe values were calculated according the equations[44],^instead of BThe values were calculated according the equations,^. 4) On page 69-4, after equations (7) and (8) These corrections do not affect any results or conclusions of the published work.The online version of the original article can be found at http://dx
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