Theoretical Study of Rb2 in HeN: Potential Energy Surface and Monte Carlo Simulations

Guillon, Grégoire; Zanchet, Alexandre; Leino, Markku; Viel, Alexandra; Zillich, Robert E.

doi:10.1021/jp112053b

Cited by 29 publications

(56 citation statements)

References 70 publications

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“…Our smaller binding energy for this complex can be explained in terms of their slightly deeper PES, with a ratio of the potential well minima of 2.59 (Guillon et al)/2.342 (this work) = 1.1. With regard to N = 2 the results of Guillon et al do not follow the IPM and E(He 2 Rb 2 ) ∼ 3 × E(HeRb 2 ), in accordance with their description of the He 2 Rb 2 system given in ref 25: a packed configuration of the two rare-gas atoms with the resulting large interaction energy. However, it is in contrast with both the same VAR and DMC picture found in this work and other studies with a very similar impurity like Cs 2 , 18,19 where a crosslike structure is observed with the ensuing fulfillment of the IPM.…”

Section: Larger Complexessupporting

confidence: 75%

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

et al. 2012

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A new full-dimension potential energy surface of the three-body He−Rb 2 ( 3 Σ u + ) complex and a quantum study of small ( 4 He) N −Rb 2 ( 3 Σ u + ) clusters, 1 ≤ N ≤ 4, are presented. We have accurately fitted the ab initio points of the interaction to an analytical form and addressed the dopant's vibration, which is found to be negligible. A Variational approach and a Diffusion Monte Carlo technique have been applied to yield energy and geometric properties of the selected species. Our quantum structure calculations show a transition in the arrangements of the helium atoms from N = 2, where they tend to be separated across the diatomic bond, to N = 4, in which a closer packing of the rare gas particles is reached, guided by the dominance of the He−He potential over the weaker interaction of the latter adatoms with the doping dimer. The deepest well of the He−Rb 2 interaction is placed at the T-shape configuration, a feature which causes the dopant to be located as parallel to the helium "minidroplet". Our results are shown to agree with previous findings on this and on similar systems.

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Section: Larger Complexessupporting

confidence: 75%

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

et al. 2012

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“…The stability of the He N Ca systems studied here has been analyzed in terms of the corresponding pure He N clusters. Since a great deal of interest is usually manifested in the energetics and dynamics of doped clusters when the number of He atoms is modified, we clearly see in Figures and the energy of the doped clusters increases with N . Therefore, the evaporation or ejection of the He atoms from the He N Ca system at a constant value of T has to be understood as a loss of stability of the entire cluster.…”

Section: Discussionmentioning

confidence: 78%

Path integral Monte Carlo calculations of calcium‐doped ⁴He clusters

Rodríguez‐Cantano

González‐Lezana

Villarreal

et al. 2014

Int J of Quantum Chemistry

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The energetics and structures of HeNCa clusters have been studied by means of path integral Monte Carlo calculations. Sizes ranging between N = 10 and 40 helium atoms were considered at T = 1, 1.5, and 2 K. Radial and angular distributions have been analyzed in detail to investigate the geometry of the bound systems. The comparison of the results obtained with two current He–Ca interactions (Kleinekathöfer, Chem. Phys. Lett. 2000, 324, 40, and Lovallo and Klobukowski J. Chem. Phys. 2004, 120, 246) reveals substantial differences regarding the precise location of the Ca impurity with respect to the helium droplet. Whereas the use of the first potential yields a doped cluster in which the Ca atom is solvated inside a helium cage, predictions with the much weaker HeCa potential by Lovallo and Klobukowski correspond to the formation of a dimple at the surface of the outer He atoms to host the Ca atom, a situation which is consistent with the experimental findings for the system. © 2014 Wiley Periodicals, Inc.

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“…A two-dimensional potential energy surface for a rigid Rb 2 molecule ( 3 + u ) interacting with a helium atom has been recently proposed in Ref. 22. It was used to study the structure and the energetics as well as the rotational dynamics of Rb 2 treated as a rigid dimer attached to small 4 He clusters and films.…”

Section: Introductionmentioning

confidence: 99%

Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations

Guillon

Viel

Launay

2012

The Journal of Chemical Physics

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We have developed a three-dimensional potential energy surface for the lowest triplet state of the Rb(2)He complex. A global analytic fit is provided as in the supplementary material [see supplementary material at http://dx.doi.org/10.1063/1.4709433 for the corresponding Fortran code]. This surface is used to perform quantum scattering calculations of (4)He and (3)He colliding with (87)Rb(2) in the partial wave J = 0 at low and ultralow energies. For the heavier helium isotope, the computed vibrational relaxation probabilities show a broad and strong shape resonance for a collisional energy of 0.15 K and a narrow Feshbach resonance at about 17 K for all initial Rb(2) vibrational states studied. The broad resonance corresponds to an efficient relaxation mechanism that does not occur when (3)He is the colliding partner. The Feshbach resonance observed at higher collisional energy is robust with respect to the isotopic substitution. However, its effect on the vibrational relaxation mechanism is faint for both isotopes.

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Theoretical Study of Rb₂ in He_N: Potential Energy Surface and Monte Carlo Simulations

Cited by 29 publications

References 70 publications

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Path integral Monte Carlo calculations of calcium‐doped ⁴He clusters

Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations

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Theoretical Study of Rb2 in HeN: Potential Energy Surface and Monte Carlo Simulations

Cited by 29 publications

References 70 publications

Spin-Polarized Rb2 Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Spin-Polarized Rb2 Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Path integral Monte Carlo calculations of calcium‐doped 4He clusters

Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations

Contact Info

Product

Resources

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Theoretical Study of Rb₂ in He_N: Potential Energy Surface and Monte Carlo Simulations

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Spin-Polarized Rb₂ Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

Path integral Monte Carlo calculations of calcium‐doped ⁴He clusters