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1.M. Nomura, N. Higuchi, and Y. Fujii, J. Am. Chem. Soc. 118, 9127 (1996).
2.J. Bigeleisen, J. Am. Chem. Soc. 118, 3676 (1996).
3.T. Fujii, F. Moynier, and F. Albarède, Earth Planet. Sci. Lett. 247, 1 (2006).
4.G. Manhes and C. Göopel, Geochim. Cosmochim. Acta 71, A618 (2007).
5.K. Newman, P. A. Freedman, J. Williams, N. S. Belshawb, and A. N. Halliday, J. Anal. At. Spectrom. 24, 742 (2009).
6.E. A. Schauble, Geochim. Cosmochim. Acta 71, 2170 (2007).
7.B. A. Bergquist and J. D. Blum, Science 318, 417 (2007).
8.S. Weyer, A. D. Anbar, A. Gerdes, G. W. Gordon, T. J. Algeo, and E. A. Boyl, Geochim. Cosmochim. Acta 72, 345 (2008).
9.M. Abe, T. Suzuki, Y. Fujii, and M. Hada, J. Chem. Phys. 128, 144309 (2008).
10.M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao, J. Chem. Phys. 129, 164309 (2008).
11.M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao, J. Chem. Phys. 132, 119902 (2010). This is the erratum of Ref. 10. The discussion on methodological comparisons of Ref. 10 is valid, but the value of of for the 235–238 isotope pair at 308 K was corrected to be 0.000 91, while the experimental value of is 0.002 24.
12.E. A. Schauble, EOS Trans. Am. Geophys. Union 87, No. 52, Fall Meet. Suppl. (2006), the abstract can be downloaded from by entering keyword V21B-0570.
13.DIRAC, a relativistic ab initio electronic structure program, release DIRAC04.0, 2004, written by H. J. Aa. Jensen, T. Saue, and L. Visscher with contributions from V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, T. Helgaker, J. Laerdahl, C. V. Larsen, P. Norman, J. Olsen, M. Pernpointner, J. K. Pedersen, K. Ruud, P. Salek, J. N. P. van Stralen, J. Thyssen, O. Visser, and T. Winther,
14.The UTHEM program package is available at
15.T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 114, 6526 (2001).
16.M. Abe, T. Yanai, T. Nakajima, and K. Hirao, Chem. Phys. Lett. 388, 68 (2004).
17.W. H. King, Isotope Shifts in Atomic Spectra (Plenum, New York, 1984).
18.K. Faegri, Theor. Chem. Acc. 105, 252 (2001).
19.P. O. Widmark, P. A. Malmqvist, and B. Roos, Theor. Chim. Acta 77, 291 (1990).
20.K. Koc and Y. Ishikawa, Phys. Rev. A 49, 794 (1994).
21.T. Tsuchiya, M. Abe, T. Nakajima, and K. Hirao, J. Chem. Phys. 115, 4463 (2001).
22.P. O. Widmark, P. A. Malmqvist, and B. Roos, Theor. Chim. Acta 79, 419 (1991).
23.See supplementary material at for the basis sets used.[Supplementary Material]
24.Y. Fujii, N. Higuchi, T. Haruno, M. Nomura, and T. Suzuki, J. Nucl. Sci. Technol. 43, 400 (2006).
25.P. J. Hay and R. L. Martin, J. Chem. Phys. 109, 3875 (1998).
26.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
27.H. Y. Kim, M. Kakihana, M. Aida, K. Kogure, M. Nomura, Y. Fujii, and M. Okamoto, J. Chem. Phys. 81, 6266 (1984).

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We have calculated the nuclear volume term of the isotope fractionation coefficient between isotope pairs by considering the effect of ligand coordination in a U(IV)–U(VI) reaction system. The reactants were modeled as and for U(VI), and for U(IV). We adopted the Dirac–Coulomb Hartree–Fock method with the Gaussian-type finite nucleus model. The result obtained was at 308 K, while the experimentally estimated value of is 0.002 24. We also discuss how the ligand affects the value of , especially for the various structures of different compounds, and different ligands within the halogen ion series (F, Cl, and Br).


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