Theoretical electronic structure including spin–orbit effects of the alkali dimer cation

Jraij, A.; Allouche, Abdul‐Rahman; Korek, Mahmoud; Aubert‐Frécon, M.

doi:10.1016/j.chemphys.2004.10.023

Cited by 16 publications

(15 citation statements)

References 40 publications

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“…When comparing present results for K + 2 with those obtained for Rb + 2 [15] and for Cs + 2 [16] using a similar approach, some trends can be pointed out. Quite a lot of states are found to be purely repulsive for the three cations, their number increases …”

Section: Symmetry (N)supporting

confidence: 62%

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Theoretical spin-orbit structure of the alkali dimer cation K₂+

Jraij¹,

Allouche²,

Magnier³

et al. 2008

Can. J. Phys.

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Section: Symmetry (N)supporting

confidence: 62%

“…The efficiency of the theoretical approach used here for K + 2 is now well-established in describing accurately such one-activeelectron homonuclear systems [15][16][17]. The present calculations were performed using a pseudopotential method that includes a treatment of spin-orbit coupling.…”

Section: Summary Of the Theoretical Approachmentioning

confidence: 99%

Theoretical spin-orbit structure of the alkali dimer cation K₂+

Jraij¹,

Allouche²,

Magnier³

et al. 2008

Can. J. Phys.

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“…where the expressions in round brackets are 3j symbols, 2S+1 L||Q 2(4) || 2S+1 L is the reduced matrix element of the quadrupole (hexadecapole) moment, and α 0 (iω) and α 2 (iω) are the scalar and tensor components of the dynamic electric dipole polarizability at imaginary frequency of the atom in the 2S+1 L state. The electronic structure data, including the potential energy curves for the ground and excited electronic states, transition electric dipole moments, and matrix elements of the spin-orbit coupling have been calculated for several ion-atom systems relevant for ongoing experimental efforts: (Na+Ca) + (Gacesa et al, 2016;Makarov et al, 2003), (Rb+Ba) + (Knecht et al, 2010;Krych et al, 2011), (Li/Na/K/Rb/Cs+Sr) + , (Rb+Ca) + (Belyaev et al, 2012;Tacconi et al, 2011), (Rb+Yb) + (Lamb et al, 2012;McLaughlin et al, 2014;Sayfutyarova et al, 2013), (Li+Yb) + da Silva Jr et al, 2015;Tomza et al, 2015), (Ca/Sr/Ba/Yb+Cr) + (Tomza, 2015), (Li+Be) + (Ghanmi et al, 2017), (Li+Mg) + (ElOualhazi and , (Li+Ca) + (Saito et al, 2017), (Li+Sr) + (Jellali et al, 2016), (Rb+Ca/Sr/Ba/Yb) + (da Silva Jr et al, 2015), (Na/Ka/Rb+Be) + (Ladjimi et al, 2018), (Li+Li) + (Bouchelaghem and Bouledroua, 2014;Bouzouita et al, 2006;Musia l et al, 2015), (Na+Na) + (Berriche, 2013;Bewicz et al, 2017), (K+K) + (Skupin et al, 2017), (Rb+Rb) + (Jraij et al, 2003;Jyothi et al, 2016), (Cs+Cs) + (Jamieson et al, 2009;Jraij et al, 2005), (Li+Na) + (Li et al, 2015;Musia l et al, 2018), (Li+K) + (Berriche et al, 2005;…”

Section: Atomic 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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“…Spin-orbit couplings (SOCs) have received much attention in recent theoretical studies [1][2][3][4][5][6][7]. The phenomenon of SOC arises from the interaction of the intrinsic magnetic moment of an electron with its orbital angular momentum, which is ubiquitous among a very broad swath of chemistry, physics, biochemistry, and biology.…”

Section: Introductionmentioning

confidence: 99%

Potential-energy curves of the CH radical molecule under spin-orbit coupling

Song¹,

Huang²,

Zhang³

et al. 2008

Can. J. Phys.

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Potential energy curves for the ground and excited electronic states of the CH radical molecule were calculated employing spin-orbit multiconfiguration quasi-degenerate perturbation theory (SO-MCQDPT). The results of our present SO-MCQDPT calculation for the CH radical molecule indicate that the ground electronic state of X 2 splits into lower X 1 2 1/2 and higher X 2 2 3/2 states. The excited electronic state of a 4 − splits into lower a 1 4 − 1/2 and higher a 2 4 − 3/2 , and the excited electronic state of A 2 splits into lower A 1 2 3/2 and higher A 2 2 5/2 . The spin-orbit splittings for the 2S+1 states X 2 , a 4 − , and A 2 are determined to be 25.963, 0.016, and 0.992 cm −1 , respectively. The splittings are in good agreement with the experimental data for X 2 and A 2 , and there are no experimental data for a 4 − . The potential-energy curves for all calculated bound states of CH are fitted to an analytical potential-energy function in the large range of R = 0.06-0.55 nm, from which accurate spectroscopic parameters are derived. It is the first time that the eight states (X 1 2 1/2 , X 2 2 3/2 , a 1 4 − 1/2 , a 2 4 − 3/2 , A 1 2 3/2 , A 2 2 5/2 , B 2 − 1/2 , and C 2 + 1/2 ) generated from the five valence 2S+1 states (X 2 , a 4 − , A 2 , B 2 − , and C 2 + ) among those dissociating up to H( 2 S g )+C( 1 D g ) have been studied theoretically. In addition, the carbon atom was taken as an example to prove the validity of the SO-MCQDPT method. The agreement between calculated and observed spin-orbit coupling is very good. PACS Nos.: 31.15.aj, 31.15.xh, 71.70.Ej Résumé : Nous calculons les courbes d'énergie potentielle pour le fondamental et des états excités du radical moléculaire CH en utilisant la théorie des perturbations des multi-configurations quasi dégénérées avec spin-orbite (SO-MCQDPT). Les résultats de nos calculs pour le radical CH montrent que l'état électronique fondamental X 2 se sépare en deux états, le plus bas étant X 1 2 1/2 et plus élevé X 2 2 3/2 . L'état électronique excité a 4 − se sépare de bas en haut en a 1 4 − 1/2 et a 2 4 − 3/2 , alors que le A 2 se sépare de la même façon en A 1 2 3/2 et A 2 2 5/2 . Les séparations spin-orbite des états 2S−1 , X 2 , a 4 − et A 2 sont évaluées comme étant 25,963, 0,016 et 0,992 cm −1 respectivement. Ces séparations sont en bon accord avec les valeurs mesurées pour X 2 et A 2 , alors qu'aucune mesure n'existe pour a 4 − . Les courbes d'énergie potentielle pour tous les états liés calculés de CH ont été ajustées à des fonctions analytiques entre R = 0,06 et 0,55 nm et nous en avons déduit des valeurs pour les paramètres spectroscopiques. C'est la première fois que sont étudiés théoriquement les états 8 (X 1 2 1/2 , X 2 2 3/2 , a 1 4 −

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Theoretical electronic structure including spin–orbit effects of the alkali dimer cation

Cited by 16 publications

References 40 publications

Theoretical spin-orbit structure of the alkali dimer cation K₂+

Theoretical spin-orbit structure of the alkali dimer cation K₂+

Cold hybrid ion-atom systems

Potential-energy curves of the CH radical molecule under spin-orbit coupling

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Theoretical electronic structure including spin–orbit effects of the alkali dimer cation

Cited by 16 publications

References 40 publications

Theoretical spin-orbit structure of the alkali dimer cation K2+

Theoretical spin-orbit structure of the alkali dimer cation K2+

Cold hybrid ion-atom systems

Potential-energy curves of the CH radical molecule under spin-orbit coupling

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Product

Resources

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Theoretical spin-orbit structure of the alkali dimer cation K₂+

Theoretical spin-orbit structure of the alkali dimer cation K₂+