Interaction potentials and transport properties of Ba, Ba+, and Ba2+ in rare gases from He to Xe

Buchachenko, Alexei A.; Viehland, Larry A.

doi:10.1063/1.5025861

Cited by 21 publications

(48 citation statements)

References 97 publications

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“…When we compare the results in Table 1 Note that the present exe value for Ba + -Xe is significantly smaller than that from our previous work 7 and also that from Ref. 56. We checked this, and we find that values from the two unextrapolated potentials are in good agreement with the previous values, but the extrapolated IEC leads to this smaller value; since there are no experimental data for this complex, further evaluation cannot be made.…”

Section: A Iecs and Spectroscopic Constantssupporting

confidence: 55%

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Hybridization and Covalency in the Group 2 and Group 12 Metal Cation/Rare Gas Complexes

et al. 2018

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We provide a consistent set of interaction energy curves for the group 2 (IIA) and group 12 (IIB) metal cation/rare gas complexes, M-RG, where M = Be-Ra and Zn-Hg and RG = He-Rn. We report spectroscopic constants derived from these, compare them with available data, and discuss trends in the values. We gain insight into the interactions that occur using a range of approaches: reduced potential energy curves; charge and population analyses; molecular orbital diagrams and contour plots; and Birge-Sponer plots. Although sp hybridization occurs in the Be-RG, Mg-RG and group 12 M-RG complexes, this appears to be minimal and covalency is the main aspect of the interaction. However, major sd hybridization occurs in the heavier group 2 M-RG systems, which increases their interaction energies but there is minimal covalency. Examination of Birge-Sponer plots reveals significant curvature in many cases, which we ascribe to the changing amounts of hybridization or covalency as a function of internuclear separation. This suggests why the use of a simple electrostatics-based model potential to describe the interactions is inadequate.

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Section: A Iecs and Spectroscopic Constantssupporting

confidence: 55%

“…Extrapolation to the basis set limit was performed in Ref. 56, with and without bond functions, but not with the small-core ECPs. In addition, the radon-containing complexes were not considered.…”

Section: A Iecs and Spectroscopic Constantsmentioning

confidence: 99%

Hybridization and Covalency in the Group 2 and Group 12 Metal Cation/Rare Gas Complexes

et al. 2018

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“…Preliminary results of the site stability analysis with the ab initio Ba-Ar potentials from Ref. 44 indicates favorable HV and TV accommodations and high-lying SS structure as the candidates. Present maps reproduce HV and TV, but put SS on the border of stability region.…”

Section: At = 4 Nmentioning

confidence: 93%

Computational study of the stable atomic trapping sites in Ar lattice

Ozerov

Bezrukov

Buchachenko

2019

Low Temperature Physics

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Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within tetrahedral and octahedral hollows and substitutions, single, tetra-and hexavacancy. Their identities are established by radial distribution function analysis. Stability regions of these sites are mapped into the space of Lennard-Jones parameters of the guest-host interatomic interaction. Predictions made for the number and types of the stable sites for selected atoms (H, Mn, Na, Yb, Eu, Ba) are found to be in line with the results of more sophisticated models and matrix isolation spectroscopy experiments.

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“…Subsequently, some ions are neutralized, resulting in Na atoms in cramped SV sites. Similarly, a barium ion with Ba + Xe equilibrium radius of 3.619 Å [23] should prefer an SV site of 4.39 Å radius in SXe at 50 K [24] rather than a larger multivacancy site. After neutralization from Ba + to Ba, the barium atom with BaXe equilibrium radius of 5.5 Å [14,15,23] is cramped in the SV site, but creation of additional vacancies may not be energetically favorable.…”

Section: Discussionmentioning

confidence: 99%

“…Similarly, a barium ion with Ba + Xe equilibrium radius of 3.619 Å [23] should prefer an SV site of 4.39 Å radius in SXe at 50 K [24] rather than a larger multivacancy site. After neutralization from Ba + to Ba, the barium atom with BaXe equilibrium radius of 5.5 Å [14,15,23] is cramped in the SV site, but creation of additional vacancies may not be energetically favorable. In the following paragraphs, alternate barium molecule interpretations are considered, and found to be inconsistent with observations.…”

Section: Discussionmentioning

confidence: 99%