Interactions and chemical reactions in ionic alkali-metal and alkaline-earth-metal diatomic $A{B}^{+}$ and triatomic $A_2{B}^{+}$ systems

Abstract

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 \textit{ab initio} techniques of quantum chemistry such as the coupled-cluster method, we calculate ground-state electronic properties of all diatomic $A{B}^{+}$ and most of triatomic $A_2{B}^{+}$ 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 and Rb${}^{+}$+Sr${}_2$ 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.

arXiv comment20 pages, 8 figures, 9 tables

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Cited by in corpus (16)

• Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom
• Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath
• Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
• Ab initio electronic structure and prospects for the formation of ultracold calcium--alkali-metal-atom molecular ions
• Ultracold ion-atom experiments: cooling, chemistry, and quantum effects
• Interaction potentials, electric moments, polarizabilities, and chemical reactions of YbCu, YbAg, and YbAu molecules
• Ion loss events in a cold Rb-Ca${}^{+}$ hybrid trap: photodissociation, black-body radiation and non-radiative charge exchange
• Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom
• Chemical reactions of ultracold alkaline-earth-metal diatomic molecules
• Cold collisions between alkali and alkaline-earth hetero nuclear atom-ion system Li + Ba${}^{+}$
• Ultracold Interactions between Ions and Polar Molecules
• Long-range additive and nonadditive potentials in a hybrid system: Ground state atom, excited state atom, and ion
• Ab initio electronic structure of the Sr${}_2^{+}$ molecular ion
• Characterization of the electronic ground state of Mg${}_2^{+}$ by PFI-ZEKE photoelectron spectroscopy
• Two- and three-body dispersion coefficients for interaction of Cu and Ag atoms with {Group} I, II, and XII elements
• Ab initio study of the reactivity of ultracold RbSr$+$RbSr collisions