Spectroscopic and structural investigation for the ground and excited states of CaNa+ molecular ion

Jellali, Soulef; Habli, Héla; Mejrissi, Leila; Hamdi, Rafika; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1016/j.jqsrt.2018.01.025

Cited by 7 publications

(6 citation statements)

References 42 publications

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“…Our results are in good agreement with the previous theoretical studies of the electronic structure of the ground and excited electronic states of the CaLi + [15,[52][53][54][55][56][57], CaNa + [10,52,58,59], and CaRb + [35,52,60,61] molecular ions, which confirms the accuracy of the employed computational approach. The structure of the excited electronic states of the CaK + and CaCs + molecular ions is reported here for the first time.…”

Section: Discussionsupporting

confidence: 91%

“…Spectroscopic constants of calculated excited electronic states for the investigated molecular ions are collected in Tables II-VI. Results for excited electronic states of the CaK + and CaCs + molecular ions are reported for the first time, while spectroscopic constants for other systems can be compared with previous available theoretical results [10,15,35,[52][53][54][55][56][57][58][59][60][61]. Similarly as for the ground electronic state, the results for the excited states obtained with different computational methods agree reasonably well.…”

Section: A Potential Energy Curvessupporting

confidence: 63%

“…For the CaNa + molecular ion, the present results agree very well with the results of Refs. [58,59], while the agreement is worse with calculations presented in Ref. [10], which employed smaller basis sets.…”

Section: A Potential Energy Curvesmentioning

confidence: 55%

“…This setup incorporates a high-resolution time-of-flight mass spectrometer designed for radial extraction and detection of reaction products opening the way for detailed studies of the state-selected formation of CaK + molecular ions. While, the electronic structure of the ground and excited electronic states was already studied arXiv:2003.02813v1 [physics.atom-ph] 5 Mar 2020 for the CaLi + [15,[52][53][54][55][56][57], CaNa + [10,52,58,59], and CaRb + [35,52,60,61] molecular ions, to the best of our knowledge, the structure of excited electronic states of the CaK + and CaCs + molecular ions has not been presented, yet.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

et al. 2020

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Experiments with cold ion–atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and prospects for the formation of molecular ions composed of a calcium ion and an alkali-metal atom: CaAlk+ (Alk = Li, Na, K, Rb, Cs). We use a quantum chemistry approach based on non-empirical pseudopotentials, operatorial core-valence correlation, large Gaussian basis sets, and full configuration interaction method for valence electrons. Adiabatic potential energy curves, spectroscopic constants, and transition and permanent electric dipole moments are determined and analyzed for the ground and excited electronic states. We examine the prospects for ion-neutral reactive processes and the production of molecular ions via spontaneous radiative association and laser-induced photoassociation. After that, spontaneous and stimulated blackbody radiation transition rates are calculated and used to obtain radiative lifetimes of vibrational states of the ground and first-excited electronic states. The present results pave the way for the formation and spectroscopy of calcium–alkali-metal-atom molecular ions in modern experiments with cold ion–atom mixtures.

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Section: Discussionsupporting

confidence: 91%

Section: A Potential Energy Curvessupporting

confidence: 63%

Section: A Potential Energy Curvesmentioning

confidence: 55%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

et al. 2020

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“…In order to obtain accurate structural and spectroscopic properties within the Born-Oppenheimer approximation, we have adopted the computational scheme successfully applied to the ground and excited states interactions between heteronuclear alkali metal dimers and mixed alkali–AEM ions. − Hence, we have realized a non-relativistic electronic-structure computation of the neutral and cationic systems involving the radioactive atom Fr [Fr 2 , Fr–AEM + (AEM = Ca, Sr, Ba)]. The investigated dissociation limits of Fr 2 homonuclear dimer are {Fr(7s) + Fr(7s, 7p, 6d, 8s, 8p)}.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Jellali

Habli

2022

J. Phys. Chem. A

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The experimental field of ultracold ion-atom mixtures including an alkali-metal atom and an alkaline-earthmetal ion as well as of homonuclear alkali dimers has paved the way for creating and manipulating the ultracold molecules. The present paper is focused on a study of molecules such us francium dimer and a comparative spectroscopic investigation of the cationic systems Fr−(Ca + , Sr + , Ba + ). We adopt a computational scheme without spin−orbit coupling reposed on the full configuration interaction and semi-empirical pseudo-potential theory of the atomic cores Fr + , Ca 2+ , Sr 2+ , and Ba 2+ with extended and optimized basis sets. We have determined the adiabatic potentials with their relative spectroscopic constants, the electric dipole moments and the vibrational levels spacings for the 1,3 Σ u,g + and 1,3 Σ + electronic states for Fr 2 and Fr−AEM + , respectively, correlated toward {Fr(7s) + Fr(7s, 7p, 6d, 8s, 8p)}, {Ca(4s 2 , 4s4p, 4s3d), Sr(5s 2 , 5s5p, 5s4d), Ba(6s 2 , 6s6p, 6s5d) + Fr + }, and {Ca + (4s, 3d), Sr + (5s, 4d), Ba + (6s, 5d) + Fr(7s, 7p)}. The accuracy and reliability of the current results are discussed by comparing with theoretical data available in the literature. The occurrence of some avoided crossings between the neighboring electronic states is leading to a charge or excitation transfer for atom−ion collisions in the diverse charge or excited states. The Σ + −Σ + transitions are determined in order to evaluate the future radiative lifetimes of vibrational states serving the direct laser cooling.

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Adiabatic investigation of the electronic and dipolar properties of the LiNe system in ground state and numerous excited states

Ayed

Mtiri

Ghalla

2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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Spectroscopic and structural investigation for the ground and excited states of CaNa+ molecular ion

Cited by 7 publications

References 42 publications

Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Adiabatic investigation of the electronic and dipolar properties of the LiNe system in ground state and numerous excited states

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Spectroscopic and structural investigation for the ground and excited states of CaNa+ molecular ion

Cited by 7 publications

References 42 publications

Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr2, Fr–AEM+ (AEM= Ca, Sr, Ba)]

Adiabatic investigation of the electronic and dipolar properties of the LiNe system in ground state and numerous excited states

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Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]