Accurate zero-field mobilities of atomic ions in the rare gases for calibration of ion mobility spectrometers

Viehland, Larry A.; Skaist, Tamar; Adhikari, Chetana; Siems, William F.

doi:10.1007/s12127-016-0212-5

Cited by 10 publications

(8 citation statements)

References 47 publications

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“…The pressure dependent mobility observed in that work was fitted to an empirical function which accounted for formation of [BaXe] + molecular ions as a function of pressure, and the mobility of the [Ba] + and [BaXe] + and the dissociation constant were extracted, with accompanying statistical and systematic uncertainties. The [Ba] + mobility was found to be consistent with, but slightly lower than the precise theoretical predictions of [8]. Fig.…”

Section: Resultssupporting

confidence: 58%

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

et al. 2018

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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 Ba ++ -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 Ba ++ system, dominated by stable [BaXe6] ++ ,[BaXe7] ++ , [BaXe8] ++ and [BaXe9] ++ 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 Ba ++ species are presented.

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Section: Resultssupporting

confidence: 58%

“…Validation of our method: reduced mobilities of Ba + , [BaXe] + and Ba ++ compared with values extracted from experimental data[9] and past theoretical work [8]…”

mentioning

confidence: 99%

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

et al. 2018

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“…The Gram-Charlier expansion of the ion distribution function provides the most sophisticated approach for solving the Boltzmann equation for atomic ions drifting in atomic gases [39,47]. Its accuracy has been shown to be limited solely by the accuracy of the underlying ion-atom potential [48,49]. The Gram-Charlier method is used for all mobility calculations considered in this paper.…”

Section: Ion Mobility and Interaction Potentialsmentioning

confidence: 99%

“…Extensive comparisons by [49] ab initio interaction potential calculations fitting the accuracy required for transport prop-erties are presently possible only for ions whose electron configurations are well described in the single reference approximation. This limits the variety of ions studied using the CCDS(T) method and considered below.…”

Section: Ion Mobility and Interaction Potentialsmentioning

confidence: 99%

Mobility of the Singly-Charged Lanthanide and Actinide Cations: Trends and Perspectives

et al. 2020

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The current status of gaseous transport studies of the singly-charged lanthanide and actinide ions is reviewed in light of potential applications to superheavy ions. The measurements and calculations for the mobility of lanthanide ions in He and Ar agree well, and they are remarkably sensitive to the electronic configuration of the ion, namely, whether the outer electronic shells are 6s, 5d6s or 6s 2. The previous theoretical work is extended here to ions of the actinide family with zero electron orbital momentum: Ac + (7s 2 , 1 S), Am + (5f 7 7s 9 S •), Cm + (5f 7 7s 2 8 S •), No + (5f 14 7s 2 S) and Lr + (5f 14 7s 2 1 S). The calculations reveal large systematic differences in the mobilities of the 7s and 7s 2 groups of ions and other similarities with their lanthanide analogs. The correlation of ion-neutral interaction potentials and mobility variations with spatial parameters of the electron distributions in the bare ions is explored through the ionic radii concept. While the qualitative trends found for interaction potentials and mobilities render them appealing for superheavy ion research, lack of experimental data and limitations of the scalar relativistic ab initio approaches in use make further efforts necessary to bring the transport measurements into the inventory of techniques operating in "one atom at a time" mode.

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“…In addition, the mobility data are also needed in laboratory studies of the kinetics of ion-molecule reactions and in applications to the earth's ionosphere [2]. There have been many advances in the kinetic theory of ion mobility, such as the three-temperature (3T) theory [1], and they have now reached the point where the mobility of atomic ions in cooled buffer gases can be calculated with ab-initio methods of higher accuracy than can be measured [3].…”

Section: Introductionmentioning

confidence: 99%

The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature

2020

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The mobility of N+ ions in ground-state helium gas at very low temperature is examined with explicit inclusion of spin–orbit coupling effects. The ionic kinetics is treated theoretically with the three-temperature model. The N+–He interaction potentials, including spin–orbit coupling, are determined using high-level ab initio calculations. Then, the classical and quantal transport cross sections, both needed in the computation of the mobility coefficients, are calculated in terms of the collisional energy of the N+–He system. The numerical results, at temperature 4.3 K, show the spin–orbit interactions have negligible effect on the mobility coefficients. Graphical abstract

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Accurate zero-field mobilities of atomic ions in the rare gases for calibration of ion mobility spectrometers

Cited by 10 publications

References 47 publications

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

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

Mobility of the Singly-Charged Lanthanide and Actinide Cations: Trends and Perspectives

The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature

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