Approaching Actinide(+III) Hydration from First Principles

Abstract

Theory C 1000 Approaching Actinide(+III) Hydration from First Principles -[hydration energies of [M(OH 2 ) n ] 3+ with M: Ac-Lr and n = 7, 8, 9]. -(WIEBKE, J.; MORITZ, A.; CAO, X.; DOLG*, M.; Phys. Chem. Chem. Phys. 9 (2007) 4, 459-465; Inst. Theor.

Adsorption of Eu3+and Am3+ion towards hard donor-based diglycolamic acid-functionalised carbon nanotubes: density functional theory guided experimental verification

“…[72,73] 9 ] 3þ clusters are also presented in Figure 5. In the case of [79] and hence gives the confidence in using the present solvation energy methodology.…”

The solubility of molybdenum dioxide and trioxide in HCl-bearing water vapour at 350°C and pressures up to 160 bars

“…(14) is MoO 2 Cl 2 Á9(±2)H 2 O. Species with hydration numbers of nine or more are thought to occur in aqueous liquid (e.g., Bunyatyan et al, 1974;Hofer et al, 2006;Wiebke et al, 2007), but to our knowledge they have not been reported in the gas phase. We therefore suggest that the apparent dependence on H 2 O may not be due to the formation of a hydrated species, but instead to the formation of increasing amounts of the highly soluble oxychloride at higher total pressure (P H 2 O ).…”

Relativistic Pseudopotentials and Their Applications

“…a Data taken from [124]; b data taken from [123]; c data taken from [125]. (CN = 8,9) [128,129] as well as available experimental data [130][131][132][133][134][135][136] are shown in Table 6.9. In analogy with the Ln III -O the calculated An III -O bond distances are found to decrease almost linearly with respect to the nuclear charge, [142] performed a detailed thermodynamic examination of the selective extraction of Am 3+ from Eu 3+ by two CF − 3 substituted diaryldithiophosphinic acids.…”

“…a Data taken from [128]; b data taken from [129]; c data taken from [130]; d data taken from [131]; e data taken from [132]; f data taken from [133]; g data taken from [134]; h data taken from [135] and [136]. [129] (see Table 6.10). It can be seen that the single-point corrected LPP MP2 results are about 152 kJ/mol lower than the LPP DFT/BP86 results.…”

“…Compared to LPP MP2 results, the experimental data are by 41 and 6 kJ/mol lower for U and Pu, respectively. The differences between the ΔG 0 H obtained from a model by David and Vokhmin [138] and the DFT calculated results are very significant, i.e., the deviations amount up to 338 (Lr) and 238 kJ/mol Ac 9 2806 2897 3044 Th 9 2885 2938 3088 Pa 9 2921 2971 3124 U 9 3045 3008 3164 3205 Np 9 3073 3043 3202 Pu 9 3134 3072 3229 3235 Am 9 3159 3100 3252 3207 Cm 9 3225 3133 3284 3235 Bk 9 3340 3159 3310 Cf 8 3218 3334 9 3444 3187 3338 Es 8 3243 3360 9 3498 3212 3363 Fm 8 3267 3384 9 3546 3234 3386 Md 8 3294 3411 9 3585 3256 3408 No 8 3318 3436 9 3623 3279 3431 Lr 8 3343 3461 9 3644 3306 3459 a Data taken from [138]; b data taken from [129], corrections of −106 kJ/mol for DFT/BP86 and −179.9 kJ/mol for MP2 from cluster cycle [123] added; c geometries taken from the fifth column of Table 6.9, single-point energies corrected by using aug-cc-pVQZ basis sets for O and H; d data taken from [137].…”