Cold interactions and chemical reactions of linear polyatomic anions with alkali-metal and alkaline-earth-metal atoms

Tomza, Michał

doi:10.1039/c7cp02127e

Cited by 11 publications

(15 citation statements)

References 97 publications

(127 reference statements)

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“…However, correlating the core orbitals of C − 2 was necessary to achieve convergence and avoid root flipping problems in the repulsive region of the PES. 22 , but smaller than for Rb-OH − for which the interaction energy at the minimum is about 2 eV 52 . The well depth of LiC − 2 is about 1.7 times larger than for RbC − 2 , in agreement with the trend observed for several other systems where Li compounds are found to be more strongly bound 22,24 .…”

Section: Potential Energy Surfacesmentioning

confidence: 85%

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Cold reactive and nonreactive collisions of Li and Rb with C2− : Implications for hybrid-trap experiments

et al. 2019

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We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C − 2 . The potential energy surfaces for the singlet and triplet states of the Li-C − 2 and Rb-C − 2 systems have been obtained using the CASSCF/ic-MRCI+Q approach with extended basis sets. The potential energy surfaces are then used to investigate the associative detachment reaction and to calculate rotationally inelastic cross sections at low collision energies by means of the close-coupling method. The results are compared to those obtained for other anionic systems such as Rb-OH − , and the implications for hybrid trap experiments and sympathetic cooling experiments are explored. Furthermore, we discuss the possibility to perform Doppler thermometry on the C − 2 anion and investigate the collision process involving excited electronic states.

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Section: Potential Energy Surfacesmentioning

confidence: 85%

“…Several such candidates have been recently proposed for sympathetic cooling with ultracold alkali and alkaline earth atoms 22 . However, the position of the AD region will still depend on the atomic collision partner.…”

Section: Introductionmentioning

confidence: 99%

Cold reactive and nonreactive collisions of Li and Rb with C2− : Implications for hybrid-trap experiments

et al. 2019

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“…In order to obtain potential energy curves (PECs) and surfaces (PESs) within the Born-Oppenheimer approximation, we adopt the computational scheme successfully applied to the ground-state interactions between polar alkali-metal dimer [56] and between linear polyatomic anions with alkali-metal and alkaline-earth-metal atoms [43]. Thus, to calculate PECs and PESs we employ the close-shell or spin-restricted open-shell coupled cluster methods restricted to single, double, and noniterative triple excitations, starting from the restricted close-shell or open-shell Hartree-Fock orbitals, CCSD(T) [68,69].…”

Section: Theoretical Methodsmentioning

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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“…In order to investigate intermolecular interactions, we adopt the computational scheme successfully applied to the ground-state interactions between polar alkali-metal dimer 75 and polyatomic molecular ions with alkali-metal and alkaline-earth-metal atoms 76 . Thus, to calculate PESs for molecules interacting with alkaline-earth-metal atoms (alkali-metal atoms) we employ the closed-shell (spin-restricted open-shell) coupled cluster method restricted to single, double, and noniterative triple excitations, starting from the restricted closed-shell (openshell) Hartree-Fock orbitals, CCSD(T) 77,78 .…”

Section: Computational Detailsmentioning

confidence: 99%

Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies

Wójcik

Korona

Tomza

2019

The Journal of Chemical Physics

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We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K, Rb, Cs) and alkaline-earth-metal (Mg, Ca, Sr, Ba) atoms. We apply the stateof-the-art ab initio techniques to compute the potential energy surfaces (PESs). We use the coupled cluster method restricted to single, double, and noniterative triple excitations to reproduce the correlation energy and the small-core energy-consistent pseudopotentials to model the scalar relativistic effects in heavier metal atoms. We also report the leading long-range isotropic and anisotropic dispersion and induction interaction coefficients. The PESs are characterized in detail and the nature of intermolecular interactions is analyzed and benchmarked using symmetry-adapted perturbation theory. The full three-dimensional PESs are provided for selected systems within the atom-bond pairwise additive representation and can be employed in scattering calculations. Presented study of the electronic structure is the first step towards the evaluation of prospects for sympathetic cooling of polyatomic aromatic molecules with ultracold atoms. We suggest azulene, an isomer of naphthalene which possesses a significant permanent electric dipole moment and optical transitions in the visible range, as a promising candidate for electric field manipulation and buffer-gas or sympathetic cooling.

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Cold interactions and chemical reactions of linear polyatomic anions with alkali-metal and alkaline-earth-metal atoms

Cited by 11 publications

References 97 publications

Cold reactive and nonreactive collisions of Li and Rb with C2− : Implications for hybrid-trap experiments

Cold reactive and nonreactive collisions of Li and Rb with C2− : Implications for hybrid-trap experiments

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

Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies

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