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Trapped Be+ ions are a leading platform for quantum information science [1],but reactions with background gas species, such as H2 and H2O, result in qubitloss. Our experiment reveals that the BeOH+ ion is the final trapped ionspecies when both H2 and H2O exist in a vacuum system with cold, trapped Be+.To understand the loss mechanism, low-temperature reactions betweensympathetically cooled BeD+ ions and H2O molecules have been investigated usingan integrated, laser-cooled Be+ ion trap and high-resolution Time-of-Flight(TOF) mass spectrometer (MS) [2]. Among all the possible products,BeH2O+,H2DO+, BeOD+, and BeOH+, only the BeOH+ molecular ion was observedexperimentally, with the assumed co-product of HD. Theoretical analyses basedon explicitly correlated restricted coupled cluster singles, doubles, andperturbative triples (RCCSD(T)-F12) method with the augmentedcorrelation-consistent polarized triple zeta (AVTZ) basis set reveal that twointuitive direct abstraction product channels, Be + H2DO+ and D + BeH2O+, arenot energetically accessible at the present reaction temperature (~150 K).Instead, a double displacement BeOH+ + HD product channel is accessible due toa large exothermicity of 1.885 eV through a submerged barrier in the reactionpathway. While the BeOD+ + H2 product channel has a similar exothermicity, thereaction pathway is dynamically unfavourable, as suggested by a Sudden VectorProjection analysis. This work sheds light on the origin of the loss andcontaminations of the laser-cooled Be+ ions in quantum-information experiments.

Determining Reaction Pathways at Low Temperatures by Isotopic Substitution: The Case of BeD+ + H2O