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...

中文翻译：

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碳酸盐，硝酸盐，氧化物，高氯酸盐，磷酸盐，硅酸盐和硫酸盐矿物中平衡氧同位素分馏的质量依赖性

天然材料中18O / 16O和17O / 16O比率的变化现在可以以前所未有的精度进行测量，并且具有广泛的潜在地球化学应用。在本章中，使用第一原理密度泛函理论模型估算振动频率，计算了用于选择矿物质和分子的平衡18O / 16O和17O / 16O分离因子，尤其着重于研究高可检测特征的潜力。 -温度平衡过程。将降低的分配函数比率以及质量分数指数相对于温度制成表格。将结果与以前的理论比较...