Variation in both 18O/16O and 17O/16O ratios in natural materials can now be measured with unprecedented precision, with a broad range of potential geochemical applications. In this chapter, equilibrium 18O/16O and 17O/16O fractionation factors are calculated for a selection of minerals and molecules, using first-principles density functional theory models to estimate vibrational frequencies, with a particular focus on investigating the potential for detectable signatures of high-temperature equilibrium processes. Reduced partition function ratios as well as mass-fractionation exponents are tabulated versus temperature. The results are compared with previous theoretical...

You do not currently have access to this article.