Physical Chemistry

Theoretical evaluation of equilibrium constant for boron isotopes exchange between boric acid and borate in pure and saline water

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Abstract

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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