Geocheminar fall-2012

Mass independent isotope fractionations driven by differences in volumes and shapes of nuclei are known in several elements, and are likely to be found in more. Relativistic electronic structure calculations can predict and reproduce these effects, but at present are computationally intensive and limited to modeling small gas-phase molecules and clusters. We would like to be able to predict fractionation in all kinds of geological materials, including liquids and crystals. This talk will focus on possible ways to extend the models we can make to look at more complex materials.