Geocheminar spring-2014

Stable isotope analyses are essential to the study of many atmospheric, environmental, and geochemical processes. In particular, measuring the extent of isotopic enrichment provides a powerful tool to deduce formation temperatures or infer the origin of samples. Such measurements facilitate a number of different applications such as reconstructing ancient climates, assessing methane and other hydrocarbon deposits, and providing constraints on the atmospheric budget of greenhouse gases. We utilize path-integral methods with high-quality potential energy surfaces to rigorously calculate equilibrium isotope effects in a variety of systems relevant to stable isotope analysis, including CO2, N2O, and methane. We leverage these capabilities to illustrate their utility for geochemical applications, identify errors in existing theoretical predictions, and quantify the potential impact on experimental determinations.