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J Chem Phys 128:144309Ībe M, Suzuki T, Fujii Y, Hada M, Hirao K (2010) Ligand effect on uranium isotope fractionations caused by nuclear volume effects: an ab initio relativistic molecular orbital study.
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J Chem Phys 129:164309–7Ībe M, Suzuki T, Fujii Y, Hada M (2008) An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)–U(IV) exchange reaction system. The NVE-driven MIFs of Hg isotopes, which are compared to the Hg 202- Hg 198 baseline, are up to − 0.158‰ ( \(\Delta \)) is − 1.08.Ībe M, Suzuki T, Fujii Y, Hada M, Hirao K (2008) An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations. Meanwhile, Pb 4+-bearing species enrich heavier Pb isotopes ( 208Pb and 207Pb) than Pb 2+-bearing species in crystals, which the enrichment can be up to 0.37‰ ( 208Pb/ 206Pb) and 0.14‰ ( 207Pb/ 206Pb) at 1000 ☌, due to their NVEs are in opposite directions. All calculated Hg-bearing species in crystals will enrich heavier isotope ( 202Hg) relative to Hg 0 vapor. Our results show, even at 1000 ☌, NVE-driven Hg and Pb isotope fractionation are meaningfully large, i.e., range from 0.12‰ to 0.49‰ ( 202Hg/ 198Hg), from − 0.20‰ to 0.17‰ ( 208Pb/ 206Pb) and from − 0.08‰ to 0.06‰ ( 207Pb/ 206Pb) relative to Hg 0 vapor and Pb 0 vapor, respectively.
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Many isotope fractionation factors of crystalline compounds are provided for the first time. To investigate equilibrium mercury (Hg) and lead (Pb) isotope fractionation caused by the nuclear volume effect (NVE) in crystals, the electron densities at nuclei (i.e., |Ψ(0)| 2) for Hg- or Pb-bearing crystalline compounds were investigated by using the relativistic spin orbit zeroth-order regular approximation (ZORA) method with a three-dimensional periodic boundary condition based on the density functional theory (DFT).