Snowball formation for Cs<sup>+</sup> solvation in molecular hydrogen and deuterium

Zárate, J. Ortiz de; Bartolomei, Massimiliano; González‐Lezana, Tomás; Campos‐Martínez, José; Hernández, Marta I.; Tudela, Ricardo Pérez de; Hernández-Rojas, Javier; Bretón, J.; Pirani, Fernando; Kranabetter, Lorenz; Martini, Paul; Kühn, Martin; Laimer, Felix; Scheier, P.

doi:10.1039/c9cp02017a

Cited by 12 publications

(27 citation statements)

References 56 publications

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“…The analytical PESs V (R, θ, r 0 ) for the M + -H 2 (M + = Na + , K + and Rb + ) system have been built in a similar way to that recently reported for the Cs + -H 2 system. 23 All computations have been performed using the Molpro2012.1 package. 44 The size of the employed basis set is found to be quite important for the interaction in The ab initio interaction energies serve as reference values for the optimization of the analytical representations of the PESs.…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

“…First, the electrostatic contribution is built from Coulomb interactions between a monopole 23 where a procedure detailed in Ref. 45 was followed.…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

“…1 and in Table S1 of the SI. Parameters and potential curves Cs + H 2 , reported in Ref., 23 are added for the sake of completeness. From the analysis of Fig.…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

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Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

et al. 2019

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Complexes between metal cations and molecular hydrogen are systems quite amenable for precise spectroscopic and theoretical studies and, at the same time, they are relevant for applications in hydrogen storage and astrochemistry. In this work we report new intermolecular potential energy surfaces and rovibrational states calculations for complexes involving molecular hydrogen and alkaline metal cations, M +-H 2 (M + =Na + , K + , Rb + , Cs +). The intermolecular potentials, formulated in an internally consistent way to emphasize differences in the properties of the systems, are represented by simple analytical expressions whose parameters have been optimized from comparison with accurate ab initio calculations. Properties of the low-lying bound states-binding energies, frequencies, rotational constants-are compared with previous measurements or computations and an overall good agreement is achieved, supporting the reliability of the present formulation. Variations of these properties as a function of the cation size and isotopic substitution, with a proper sequence of ortho and para rotational levels, are also discussed.

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Section: Potential Energy Surfacesmentioning

confidence: 99%

“…First, the electrostatic contribution is built from Coulomb interactions between a monopole 23 where a procedure detailed in Ref. 45 was followed.…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

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Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

et al. 2019

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“…Present experiments meet the conditions of the model since, after the violent ionization process in the HNDs, the ions undergo a rapid process of fragmentation and cooling, so that the mass spectra is the result of multiple events of evaporation of the clusters. Moreover, it has been recently found that a proportional relationship between ion abundances and evaporation energies works well for weakly bound clusters as He N Na(K) + [15], (D 2 ) N Cs + [24] and He N Ar + [10]. In the upper panel of Figure 5 we report PIMC evaporation energies compared with the ion abundances for cluster sizes N ≤ 51.…”

Section: Resultsmentioning

confidence: 78%

“…In this paper, we present a combined experimental and theoretical study on He N Ca + clusters, following a similar spirit of previous investigations on either helium or molecular hydrogen complexes doped with Li + or Cs + ions [16,17,24]. Measurements of ion yield abundances after ionization of doped HNDs are analyzed along with theoretical calculations performed with PIMC, diffusion Monte Carlo (DMC) and basin-hopping (BH) methods for both energies and structures of He N Ca + clusters.…”

Section: Introductionmentioning

confidence: 99%

Ca+ Ions Solvated in Helium Clusters

et al. 2021

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We present a combined experimental and theoretical investigation on Ca+ ions in helium droplets, HeNCa+. The clusters have been formed in the laboratory by means of electron-impact ionization of Ca-doped helium nanodroplets. Energies and structures of such complexes have been computed using various approaches such as path integral Monte Carlo, diffusion Monte Carlo and basin-hopping methods. The potential energy functions employed in these calculations consist of analytical expressions following an improved Lennard-Jones formula whose parameters are fine-tuned by exploiting ab initio estimations. Ion yields of HeNCa+ -obtained via high-resolution mass spectrometry- generally decrease with N with a more pronounced drop between N=17 and N=25, the computed quantum HeNCa+ evaporation energies resembling this behavior. The analysis of the energies and structures reveals that covering Ca+ with 17 He atoms leads to a cluster with one of the smallest energies per atom. As new atoms are added, they continue to fill the first shell at the expense of reducing its stability, until N=25, which corresponds to the maximum number of atoms in that shell. Behavior of the evaporation energies and radial densities suggests liquid-like cluster structures.

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Molecular Oxygen Trimer: Multiplet Structures and Stability

Castro‐Gómez,

Campos‐Martínez,

Hernández

et al. 2023

ChemPhysChem

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We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S = 0 and S = 1 states are nearly degenerate and low‐lying isomers appear for most multiplicities. A crucial point in deciding the relative stabilities is the zero‐point energy which represents a sizable fraction of the electronic well‐depth. Therefore, we have performed accurate diffusion Monte Carlo studies of the lowest state in each multiplicity. Analysis of the wavefunction allows a deeper interpretation of the cluster structures, finding that they are significantly floppy in most cases.

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Snowball formation for Cs⁺ solvation in molecular hydrogen and deuterium

Abstract: Features of the solvation of Cs+ by H2 or D2 are unveiled by means of a combined experimental and computational work.

Cited by 12 publications

References 56 publications

Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

Ca+ Ions Solvated in Helium Clusters

Molecular Oxygen Trimer: Multiplet Structures and Stability

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Snowball formation for Cs+ solvation in molecular hydrogen and deuterium

Abstract: Features of the solvation of Cs+ by H2 or D2 are unveiled by means of a combined experimental and computational work.

Cited by 12 publications

References 56 publications

Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States

Ca+ Ions Solvated in Helium Clusters

Molecular Oxygen Trimer: Multiplet Structures and Stability

Contact Info

Product

Resources

About

Snowball formation for Cs⁺ solvation in molecular hydrogen and deuterium