<i>Ab initio</i> study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH−

Kas, Milaim; Loreau, Jérôme; Liévin, Jacques; Vaeck, Nathalie

doi:10.1063/1.4983627

Cited by 11 publications

(25 citation statements)

References 72 publications

(69 reference statements)

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“…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 Surfacessupporting

confidence: 90%

“…The corresponding orbitals are described by the companion spdfg basis set of the MDF ECP 49 . Following our previous work on alkali and alkaline earth hydroxides 24,50 , both Rb and Li basis sets have been extended with 3s,2p,1s, and 1f even-tempered diffuse functions. We have also investigated the influence of the core 1s C electron correlation on the PES, which is often neglected.…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

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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 Surfacessupporting

confidence: 90%

Section: Potential Energy Surfacesmentioning

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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“…The potential energy surfaces have been investigated for several molecular ions interacting with atoms in the context of cold or ultracold studies: OH − +Rb (Byrd et al, 2013;Gonzalez-Sanchez et al, 2008;Kas et al, 2016), MgH + +Rb Gianturco, 2009a, 2008), CN − +Rb/Sr (Midya et al, 2016), BaCl + +Ca (Stoecklin et al, 2016), OH − /CN − /NCO − /C 2 H − /C 4 H − + Li/Na/K/Rb/Cs/Mg/Ca/Sr/Ba (Tomza, 2017), OH − + Li/Na/K/Rb/Cs/Be/Mg/Ca/Sr/Ba (Kas et al, 2017), C − 2 +Li/Rb (Kas et al, 2018), OH − +He (González-Sánchez et al, 2006), OH + /OH − +He (Marinetti et al, 2006), CH + +He (Hammami et al, 2008;Stoecklin and Voronin, 2008), LiH − +He (López-Durán et al, 2009), NO + +He (Stoecklin and Voronin, 2011), SH − +He (Bop et al, 2017).…”

Section: Molecular Ion and Atommentioning

confidence: 99%

Cold hybrid ion-atom systems

et al. 2019

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Hybrid systems of laser-cooled trapped ions and ultracold atoms combined in a single experimental setup have recently emerged as a new platform for fundamental research in quantum physics. This paper reviews the theoretical and experimental progress in research on cold hybrid ion-atom systems which aim to combine the best features of the two well-established fields. We provide a broad overview of the theoretical description of ion-atom mixtures and their applications, and report on advances in experiments with ions trapped in Paul or dipole traps overlapped with a cloud of cold atoms, and with ions directly produced in a Bose-Einstein condensate. We start with microscopic models describing the electronic structure, interactions, and collisional physics of ion-atom systems at low and ultralow temperatures, including radiative and non-radiative charge transfer processes and their control with magnetically tunable Feshbach resonances. Then we describe the relevant experimental techniques and the intrinsic properties of hybrid systems. In particular, we discuss the impact of the micromotion of ions in Paul traps on ion-atom hybrid systems. Next, we review recent proposals for using ions immersed in ultracold gases for studying cold collisions, chemistry, many-body physics, quantum simulation, and quantum computation and their experimental realizations. In the last part we focus on the formation of molecular ions via spontaneous radiative association, photoassociation, magnetoassociation, and sympathetic cooling. We discuss applications and prospects of cold molecular ions for cold controlled chemistry and precision spectroscopy.

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“…We begin by describing our calculation of the ground and excited PESs of strontium monohydroxide SrOH. Past theoretical studies on M-OH were devoted to either spectroscopic characteristics near equilibrium geometries [25] or the PESs for the lighter BeOH and MgOH with fixed O-H separation [26]. Experimental studies of CaOH [10] and SrOH [2,7,8] predominantly focussed on their near-equilibrium ro-vibrational structure.…”

Section: Resultsmentioning

confidence: 99%

Emulating optical cycling centers in polyatomic molecules

Kłos

Petrov

et al. 2019

Commun Phys

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An optical cycling center (OCC) is a recently coined term to indicate two electronic states within a complex quantum object that can repeatedly experience optical laser excitation and spontaneous decay, while being well isolated from its environment. Here we present a quantitative understanding of electronic, vibrational, and rotational excitations of the polyatomic SrOH molecule, which possesses a localized OCC near its Sr atom. In particular, we describe the vibrationally-dependent trends in the Franck-Condon factors of the bending and stretching modes of the molecular electronic states coupled in the optical transition. These simulations required us to perform electronic structure calculations of the multi-dimensional potential energy surfaces of both ground and excited states, the determination of vibrational and bending modes, and corresponding Franck-Condon factors. We also discuss the extent to which the optical cycling center has diagonal Franck-Condon factors. * skotoch@temple.edu arXiv:1904.11579v2 [physics.chem-ph] 2 Dec 2019Laser cooling and trapping of atoms, enabled by the existence of closed optical cycling transitions, have revolutionized atomic physics and led to breakthroughs in several disciplines of science and technology [1]. These advances enabled the simulation of exotic phases in quantum-degenerate atomic gases, the creation of a novel generation of atomic clocks, matter-wave interferometry, and the development of other highly-sensitive sensors. Temperatures below tens of microkelvin have also allowed the confinement of diatomic molecules, built from or associated with laser-cooled atoms, in electric, magnetic, and/or optical traps, where they are isolated from their environment and can be carefully studied.Achieving similar temperatures for polyatomic molecules, however, remains challenging.Since polyatomic molecules are characterized by multiple degrees of freedom and have correspondingly more complex structures, it is far from obvious whether there exists polyatomic molecules that have the nearly-closed optical cycling transitions required for successful laser cooling. Such transitions could then repeatedly scatter photons.A diverse list of promising applications for ultracold polyatomic molecules exists. This includes creating novel types of sensors, advancing quantum information science, simulation of complex exotic materials, performing precision spectroscopy to test the Standard Model of particle physics, and, excitingly, the promise of control of quantum chemical reactions when each molecule is prepared in a unique rovibrational quantum state. Moreover, the de Broglie wavelength of colliding ultracold molecules is much larger than the range of intermolecular forces and, thus, the science of the breaking and making of chemical bonds has entered into an unexplored regime.Over the decades many spectroscopic studies of molecules consisting of an alkaline-earth metal atom (M) and a ligand have been performed [2-10], predominantly to determine their structure. The simplest polyatomic mol...

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Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH−

Cited by 11 publications

References 72 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

Cold hybrid ion-atom systems

Emulating optical cycling centers in polyatomic molecules

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