Theoretical evaluation of equilibrium constant for boronisotopes exchange between boric acid and borate in pure and saline water
2021
Evaluation of the equilibrium constant of boron isotope fractionation between boric acid and borate
(k3−4) in water is of high geochemical importance, due to its contribution in reconstruction of ancient
seawater pH and atmospheric CO2. As a result, precise evaluation of k3−4 has been the subject of
numerous studies, yielding diverse and controversial results. In the present study, employing three
different rigorous and high-precision theoretical approaches, we provide a reliable estimation of k3−4
which is a value between 1.028 to 1.030 for both pure and saline water. Within the context of present
study, we also propose partial normal mode analysis, Boltzmann weighted averaging and a revision
on the Bigeleisen and Mayer method which allow a more rigorous evaluation of isotope fraction in
solution and can be used for studying other isotopic systems as well.
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