Quantum chemical calculations of lanthanides halides clusters in high temperature low-density fluids


yinz - Posted on 15 April 2016

Project Description: 

to calculate key thermodynamic and structural parameters(bonding and energies) of naturally occurring polynuclear lanthanides halides clusters and to relate these findings to experimentally determined clustering equilibria.

this project will derive size-dependent clustering and solution equilibria that will be used to predict the abundance of clusters in high temperatures geological settings.