Erratum: “An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations” [J. Chem. Phys. 129, 164309 (2008)]

摘要

We correct four tables (Tables II–V) of our previous work because we found an error in the UTCHEM program modified by ourselves.~1 The energy differences of isotopologues caused from nuclear volume differences were overestimated for polyatomic systems. Even after the corrections, all the discussions related with methodological points are still valid. Our corrected ln Knv of U~(4+)–UO_2~(2+) for 235–238 isotope pair at 308 K is 0.000 98 while the experimental ln K_(nv) is 0.002 24. This value is slightly small to explain the fractionation of the U(IV)–U(VI) experiment. However, if we add Cl~– ligands to the present U~(4+) and UO_2~(2+) models, calculated ln K_(nv) becomes comparable to experimental ln K_(nv) and we discuss the effects of Cl~- ligand in another paper.