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arXiv:1504.03114 · Journal of Physics B Atomic Molecular and Optical Physics

Interactions and low-energy collisions between an alkali ion and an alkali atom of a different nucleus

Arpita Rakshit, Chedli Ghanmi, Hamid Berriche, Bimalendu Deb

Published May 5, 2016• 12 citations
arXivHTMLPDF

Abstract

Abstract We study theoretically interaction potentials and low-energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems such as X + Y + , where X( Y + ) is either Li(Cs + ) or Cs(Li + ), Na(Cs + ) or Cs(Na + ) and Li(Rb + ) or Rb(Li + ). We calculate the molecular potentials of the ground and first two excited states of these three systems using a pseudopotential method and compare our results with those obtained by others. We derive ground-state scattering wave functions and analyze the cold collisional properties of these systems for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one needs to take into account at least 60 partial waves. The low-energy scattering properties calculated in this paper may serve as a precursor for experimental exploration of quantum collisions between an alkali atom and an alkali ion of a different nucleus.

DOI
10.1088/0953-4075/49/10/105202

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Abstract We study theoretically interaction potentials and low-energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems such as X + Y + , where X( Y + ) is either Li(Cs + ) or Cs(Li + ), Na(Cs + ) or Cs(Na + ) and Li(Rb + ) or Rb(Li + ). We calculate the molecular potentials of the ground and first two excited states of these three systems using a pseudopotential method and compare our results with those obtained by others. We derive ground-state scattering wave functions and analyze the cold collisional properties of these systems for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one needs to take into account at least 60 partial waves. The low-energy scattering properties calculated in this paper may serve as a precursor for experimental exploration of quantum collisions between an alkali atom and an alkali ion of a different nucleus.
Four different spin-dependent scattering cross sections are calculated by semiclassical and by partial-wave analyses for each of the five alkali atoms, Li, Na, K, Rb, and Cs, for 124 different relative kinetic energies. These cross sections are finally averaged thermally. The results agree very well with experiments.In the calculation, the interaction potential between two alkali atoms is calculated by individually considering the interaction due to the two valence sss electrons and to the closed electronic shells of the two atoms. The two-sss-electron interaction is generated ad hoc phenomenologically from the known hydrogen-hydrogen interatomic potential and the closed-shell interaction from interatomic potentials of two inert atoms corresponding to the cores. The potentials so obtained are in agreement with those constructed from band spectra.
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body 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+A{B}^{+}AB+ and most of the triatomic A2B+{A}_{2}{B}^{+}A2​B+ 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 two-dimensional interaction potential-energy surfaces for KRb++K{\mathrm{KRb}}^{+}+\mathrm{K}KRb++K and Rb++Sr2{\mathrm{Rb}}^{+}+{\mathrm{Sr}}_{2}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.
In a recent experiment [P. Weckesser et al., Nature (London) 600, 429 (2021)], the quantum sss-wave regime was attained for an alkali-metal and alkaline-earth atom-ion combination (LiBa+)({\mathrm{LiBa}}^{+})(LiBa+). We investigate possible outcomes from the interaction of this ion-atom pair at quantum regimes from a theoretical point of view. For this purpose, Born-Oppenheimer potential energy surfaces are constructed for the three lowest dissociation channels of the ${(\mathrm{Ba}\text{\ensuremath{-}}\mathrm{Li})}^{+}$ molecular system using a multireference configuration interaction electronic-structure calculation. We present elastic, spin-exchange (SE), and diffusion cross sections in different energy regimes. The collisional properties of this system are calculated in terms of the scattering phase shifts and scattering cross sections, and the semiclassical behavior at a relatively high energy limit is also examined. For SE collisions, phase locking is obtained towards lower partial waves.