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The clustering and drift properties of barium ions in xenon gas are exploredtheoretically, using density functional theory and computational ion mobilitytheory, with the goal of better understanding barium ion transport forneutrinoless double beta decay. We derive the equilibrium conformations,energies and entropies of molecular ions in the Ba$^{+}$-Xe and Ba$^{++}$-Xesystems, which yield a predictive model of cluster formation in high pressuregas. We calculate ion-neutral interaction potential curves for these speciesand use them to predict effective molecular ion mobilities. Our calculationconsistently reproduces experimental data on effective mobility and molecularion formation for the Ba$^+$ system, and predicts strong cluster formation inthe Ba$^{++}$ system, dominated by stable [BaXe$_6$]$^{++}$,[BaXe$_7$]$^{++}$,[BaXe$_8$]$^{++}$ and [BaXe$_9$]$^{++}$ complexes in the range of interest.Some implications for barium tagging in gas-phase neutrinoless double betadecay experiments are discussed, and the first predictions ofpressure-dependent mobility of the doubly charged Ba$^{++}$ species arepresented.

Mobility and Clustering of Barium Ions and Dications in High Pressure Xenon Gas