Mobility and clustering of barium ions and dications in high-pressure xenon gas

Journal Article · Thu Jun 21 00:00:00 EDT 2018 · Physical Review A

DOI:https://doi.org/10.1103/physreva.97.062509· OSTI ID:1540684

Bainglass, E. ^[1]; Jones, B. J. P. ^[1]; Foss, F. W. ^[1]; Huda, M. N. ^[1]; Nygren, D. R. ^[1]

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1. Univ. of Texas, Arlington, TX (United States)

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. Here, we derive the equilibrium conformations, energies, and entropies of molecular ions in the ${\mathrm{Ba}}^{+}$-Xe and ${\mathrm{Ba}}^{2+}$-Xe systems, which yield a predictive model of cluster formation in high-pressure gas. In this work, 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 ${\mathrm{Ba}}^{+}$ system, and predicts strong cluster formation in the ${\mathrm{Ba}}^{2+}$ system, dominated by stable ${\left[{\mathrm{BaXe}}_6\right]}^{2+},{\left[{\mathrm{BaXe}}_7\right]}^{2+}$, ${\left[{\mathrm{BaXe}}_8\right]}^{2+}$, and ${\left[{\mathrm{BaXe}}_9\right]}^{2+}$ 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 ${\mathrm{Ba}}^{2+}$ species are presented.

• Research Organization: Univ. of Texas, Arlington, TX (United States)
• Sponsoring Organization: USDOE Office of Science (SC); National Science Foundation (NSF)
• Grant/Contract Number: SC0017721; 1609811
• OSTI ID: 1540684
• Alternate ID(s): OSTI ID: 1456265; OSTI ID: 1908627
• Journal Information: Physical Review A, Vol. 97, Issue 6; ISSN 2469-9926
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
charge-transfer collisions
chemical reactions
neutrinoless double beta decay
potential energy surfaces
scattering theory
73 NUCLEAR PHYSICS AND RADIATION PHYSICS