A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M<sup>+</sup>-RG<sub>2</sub>Species (M = Group 1 Metal, Li–Fr; RG = Rare Gas, He–Rn)

Andrejeva, Anna; Breckenridge, W. H.; Wright, Timothy G.

doi:10.1021/acs.jpca.5b08045

Cited by 8 publications

(3 citation statements)

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“…The pairwise description shown in Eq. ( 6) is affected by certain limitations in the case of vdW interactions [330,331]. In fact, since inaccuracies committed with additive interactions increase with the cluster size, such approach is generally restricted to droplets with a small number of He atoms.…”

Section: Interactionsmentioning

confidence: 99%

Solvation of ions in helium

González‐Lezana

Echt

Gatchell

et al. 2020

International Reviews in Physical Chemistry

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In recent years several reviews of 4 He nanodroplets (HNDs) have been published in this Journal. The present one focuses on the solvation of atomic, molecular or cluster ions X ± in HNDs. After briefly reviewing the properties of so-called snowballs in bulk helium we discuss experimental conditions for the efficient synthesis of charged, doped HNDs. We show that the cluster ions observed in conventional mass spectrometers originate from fission of highly charged HNDs. Mass spectra of alkali clusters recorded near the ionization threshold of HNDs reveal the size limit beyond which the neutral cluster will be fully embedded in the HND. The abundance distributions of He N X ± ions solvated in helium frequently reveal local anomalies or magic numbers. We demonstrate that the ion abundance is approximately proportional to the dissociation energy D N = E N − E N −1 . A compilation of observed magic numbers will be presented together with theoretical data, including data for ions solvated in molecular hydrogen. Alternative methods to forming He N X + that do not rely on nozzle expansions will be summarized. Electronic excitation spectra of C + 60 and polycyclic aromatic hydrocarbon ions with up to 100 adsorbed helium atoms reveal the properties of the helium adsorption layer in quantitative detail. Next we discuss theoretical efforts to describe the interaction between ions and helium. We close with summarizing the size dependence of physical quantities computed for atomic alkali and alkaline earth cations in helium, such as binding energy, superfluid fraction, structural order, radial density profiles, and the existence of first and higher solvation shells.

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Section: Interactionsmentioning

confidence: 99%

Solvation of ions in helium

González‐Lezana

Echt

Gatchell

et al. 2020

International Reviews in Physical Chemistry

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“…The exponential proliferation of new applications of diatomic molecular systems is pushing for the exploration and the study of these important systems for the upcoming eras [1][2][3][4]. Therefore, the wave functions and the different spectroscopic constant of these molecules in both ground and excited states are expected to be investigated deeply.…”

Section: Introductionmentioning

confidence: 99%

Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model

Sboui¹,

Slama²,

Ghazouani³

et al. 2022

Phys. Scr.

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In this work, the vibrational energy levels, the kinetic energy and the potential energy of the LiAr molecule in its X2Σ+ and A2Π electronic states are studied using the Morse potential and so(2, 1) spectrum generating algebra approach. An algorithm for the recursive evaluation of the expectation value of Zq = (e−α(r−re))q for a given state of Li(X2Σ+)Ar and Li(A2Π)Ar are proposed. As an application closed-form estimations for the value 〈r〉n of Li(X2Σ+)Ar and Li(A2Π)Ar were derived using Jensen’s inequality. This allows us to obtain several inequalities relating the radial expectation value 〈r〉n of Li(X2Σ+ )Ar and Li(A2Π)Ar at the logarithme of the expectation value of Zq = ( e−α(r−re) )q . These obtained outcomes are compared to the published results, both = theoretical and experimental, and show a good agreement.

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“…Subsequently, a series of compounds containing Ng–M bond (Ng = Ar, Kr, and Xe; M = Au, Ag, and Cu), viz., NgMX (X = F, Cl, and Br) have been investigated − both experimentally and theoretically. In the recent past, we have explored the feasibility study of noble gas inserted compounds, MNgF and MNgOH (M = Cu, Ag, and Au; Ng = Ar, Kr, and Xe) using ab initio calculations, , motivated from the work of Räsänen and co-workers on the observation of HArF, and exploiting the gold–hydrogen analogy. − Very recently, NeAuF has also been prepared experimentally. , Apart from noble gas–noble metal bonding, interaction of a noble gas with another metal atom is also of considerable recent interest. − …”

Section: Introductionmentioning

confidence: 99%

Unprecedented Enhancement of Noble Gas–Noble Metal Bonding in NgAu₃⁺(Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping

Ghosh

Ghanty

2016

J. Phys. Chem. A

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Behavior of gold as hydrogen in certain gold compounds and a very recent experimental report on the noble gas-noble metal interaction in Ar complexes of mixed Au-Ag trimers have motivated us to investigate the effect of hydrogen doping on the Ng-Au (Ng = Ar, Kr, and Xe) bonding through various ab initio based techniques. The calculated results show considerable strengthening of the Ng-Au bond in terms of bond length, bond energy, stretching vibrational frequency, and force constant. Particularly, an exceptional enhancement of Ar-Au bonding strength has been observed in ArAuH species as compared to that in ArAu system, as revealed from the CCSD(T) calculated Ar-Au bond energy value of 32 and 72 kJ mol for ArAu and ArAuH, respectively. In the calculated IR spectra, the Ar-Au stretching frequency is blue-shifted by 65% in going from ArAu to ArAuH species. Similar trends have been obtained in the case of all Ar, Kr, and Xe complexes with Ag and Cu trimers. Among all the NgMH complexes (where k = 0-2), the strongest binding in NgMH complex is attributed to significant enhancement in the covalent characteristics of the Ng-M bond and considerable increase in charge-induced dipole interaction, as shown from the topological analysis.

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A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M⁺-RG₂Species (M = Group 1 Metal, Li–Fr; RG = Rare Gas, He–Rn)

Cited by 8 publications

References 50 publications

Solvation of ions in helium

Solvation of ions in helium

Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model

Unprecedented Enhancement of Noble Gas–Noble Metal Bonding in NgAu₃⁺(Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping

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A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M+-RG2Species (M = Group 1 Metal, Li–Fr; RG = Rare Gas, He–Rn)

Cited by 8 publications

References 50 publications

Solvation of ions in helium

Solvation of ions in helium

Vibrational description of the LiAr molecule in its X 2Σ+ and A 2Π electronic states in the framework of an algebraic model

Unprecedented Enhancement of Noble Gas–Noble Metal Bonding in NgAu3+(Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping

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A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M⁺-RG₂Species (M = Group 1 Metal, Li–Fr; RG = Rare Gas, He–Rn)

Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model

Unprecedented Enhancement of Noble Gas–Noble Metal Bonding in NgAu₃⁺(Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping