Potential energy surface for spin-polarized rubidium trimer

Soldán, Pavel

doi:10.1063/1.3455710

Cited by 14 publications

(19 citation statements)

References 54 publications

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“…We used the basis set referred as B in Ref. 24 for the description of the valence electrons of the rubidium atoms and the uncontracted d-augcc-pV5Z basis set for the description of the helium atom. The inner electrons of the rubidium atoms were described using the ECP28MDF relativistic core potential.…”

Section: A Electronic Structure Calculationsmentioning

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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Section: A Electronic Structure Calculationsmentioning

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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“…41 Finally, a very recent triplet curve for Rb 2 has been published a few months ago by Soldán. 42 In this work dedicated to the lowest quartet state of the Rb 3 potential, a very recent effective relativistic small core potential has been used. Beside ab initio calculations, an alternative way to get accute alkali dimer potential curves has been brought by the ultra-cold community.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2011

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An analytical potential energy surface for a rigid Rb₂ in the ³Σ(u)⁺ state interacting with one helium atom based on accurate ab initio computations is proposed. This 2-dimensional potential is used, together with the pair approximation approach, to investigate Rb₂ attached to small helium clusters He(N) with N = 1-6, 12, and 20 by means of quantum Monte Carlo studies. The limit of large clusters is approximated by a flat helium surface. The relative orientation of the dialkali axis and the helium surface is found to be parallel. Dynamical investigations of the pendular and of the in-plane rotation of the rigid Rb₂ molecule on the surface are presented.

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“…Three-body and many-body nonadditive interactions are important for understanding the emergence of bulk matter properties, crucial across all areas of physics [50]. They have been theoretically investigated in neutral spinpolarized triatomic molecules consisting of alkali-metal atoms [51][52][53][54][55][56], alkali-earth-metal atoms [53,57,58], and Cu, Zn, Au, Ag atoms [53,59,60]. The nonadditive interactions have also been intensely studied in clusters of ions with small molecules [61,62].…”

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confidence: 99%

Interactions and chemical reactions in ionic alkali-metal and alkaline-earth-metal diatomic AB+ and triatomic A2B+ systems

Śmiałkowski

Tomza

2020

Phys. Rev. A

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We theoretically characterize interactions, energetics, and chemical reaction paths in ionic twobody and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom mixtures. Using ab initio techniques of quantum chemistry such as the coupled-cluster method, we calculate ground-state electronic properties of all diatomic AB + and most of triatomic A2B + molecular ions consisting of Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, and Yb atoms. Different geometries and wave-function symmetries of the ground state are found for different classes of molecular ions. We analyze intermolecular interactions in the investigated systems including additive two-body and nonadditive three-body ones. As an example we provide twodimensional interaction potential energy surfaces for KRb + +K and Rb + +Sr2 mixtures. We identify possible channels of chemical reactions based on the energetics of the reactants. The present results may be useful for investigating controlled chemical reactions and other applications of molecular ions formed in cold hybrid ion-atom systems.

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Potential energy surface for spin-polarized rubidium trimer

Cited by 14 publications

References 54 publications

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

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

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

Interactions and chemical reactions in ionic alkali-metal and alkaline-earth-metal diatomic AB+ and triatomic A2B+ systems

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Potential energy surface for spin-polarized rubidium trimer

Cited by 14 publications

References 54 publications

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

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

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

Interactions and chemical reactions in ionic alkali-metal and alkaline-earth-metal diatomic AB+ and triatomic A2B+ systems

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