2018/04/30 by Edan Bainglass, E. Bainglass, B. J. P. Jones +5 · 18 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Barium #Chemistry #Cluster (spacecraft) #Inorganic Fluorides and Related Compounds #Inorganic chemistry #Ion #Materials science #Molecular dynamics #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Xenon #hep-ex #nucl-ex #physics.chem-ph #physics.ins-det
paper · pdf · doi:10.1103/physreva.97.062509
published in Physical Review A 97(6) (American Physical Society) · v2: Update to published version
openalex created_date 2018/04/13 · openalex publication_date 2018/06/21 · arxiv created 2018/08/10 · arxiv updated 2018/08/14 · openalex updated_date 2026/08/05
The clustering and drift properties of barium ions in xenon gas are explored theoretically, using density-functional theory and computational ion mobility theory, with the goal of better understanding barium ion transport for neutrinoless double beta decay. We derive the equilibrium conformations, energies, and entropies of molecular ions in the Ba+-Xe and Ba2+-Xe systems, which yield a predictive model of cluster formation in high-pressure gas. We calculate ion-neutral interaction potential curves for these species and use them to predict effective molecular ion mobilities. Our calculation consistently reproduces experimental data on effective mobility and molecular ion formation for the Ba+ system, and predicts strong cluster formation in the Ba2+ system, dominated by stable [BaXe6]2+,[BaXe7]2+, [BaXe8]2+, and [BaXe9]2+ complexes in the range of interest. Some implications for barium tagging in gas-phase neutrinoless double beta decay experiments are discussed, and the first predictions of pressure-dependent mobility of the doubly charged Ba2+ species are presented.