Electronic structure, cold ion–atom elastic collision properties and possibility of laser cooling of BeCs<sup>+</sup> molecular ion

Ladjimi, Hela; Zrafi, Wissem; Farjallah, Mohamed; Béjaoui, Mohamed; Berriche, H.

doi:10.1039/d2cp00808d

Cited by 6 publications

(13 citation statements)

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“…The upper panel corresponds to the Fr + + Li(2s) collision, while the lower panel represents the Fr + + Na(3s) collision, with both systems in their ground state X 2 Σ + potential. Comparing our results with partial wave elastic scattering cross sections of other charged diatomic systems, − , we observe an identical behavior at low energy. This conformation can be attributed to the Wigner threshold law, which emerges from the analytic characteristics of the scattering wave functions during low-energy collisions.…”

Section: Resultssupporting

confidence: 78%

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Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Ghanmi,

Berriche

2023

ACS Omega

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This paper presents an extensive ab initio investigation of the electronic properties and elastic collisions of charged diatomic systems FrLi + and FrNa + . We employ an accurate ab initio approach using nonempirical pseudopotentials for Li + , Na + , and Fr + cores. We calculate the potential energy curves of the ground state and low-lying excited states of 2 Σ + , 2 Π, and 2 Δ symmetries, identifying and interpreting avoided crossings between higher 2 Σ + and 2 Π states. The spectroscopic parameters, transition dipole moments, and vibrational energies associated with 1−3 2 Σ + states are calculated, along with the radiative lifetimes of the vibrational states trapped in the 2 2 Σ + state. Using accurate potential energy data, we evaluate partial and total cross sections across a wide range of energies. At low energies (<1 mK), the elastic cross section follows the Wigner law threshold comportment, while at high energies, it scales as E −1/3 . To the best of our knowledge, no theoretical or experimental data have been collected on these charged diatomic systems until now. Hence, we proceeded to analyze our findings by comparing them with data acquired from comparable systems. The information pertaining to electronic structures, spectroscopic parameters, transition properties, and collision data provided in this work is expected to serve as a valuable guideline for future theoretical and experimental research on each considered system.

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Section: Resultssupporting

confidence: 78%

“…This section represents an extension of our theoretical investigation on collisions between ions and atoms. − We discuss the results obtained for low-energy elastic collisions between alkali atoms Li and Na and alkali ion Fr + . It is assumed that the ion-atom collisions occur in the ground states of FrLi + and FrNa + .…”

Section: Resultsmentioning

confidence: 99%

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Ghanmi,

Berriche

2023

ACS Omega

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“…the more important for the ground atomic state of Be ( 1 S) and excited electronic states of Ca ( 1,3 D g ) and Sr( 1 D g ) atoms with error (ΔE/E Exp ) 0.23%, 0.48% cm −1 , 0.45%, and 0.51%, respectively, and where the extremely challenging task is the description for associated atomic thresholds. In general, an acceptable agreement is observed revealing a good treatment of molecular calculations as in previous studies [51][52][53][54][55][56].…”

Section: Theoretical Methods and Numerical Calculation Detailssupporting

confidence: 83%

“…is a spherical harmonic in the center of the c core. Besides, large Gaussian basis sets were used with large Gaussian type-orbitals (7 s, 8p, 7d/7 s, 7p, 7d), (9 s, 7p, 5d/7 s, 7p, 4d), (8 s, 7p, 7d/8 s, 7p, 5d) and (5 s, 5p, 6d/5 s, 5p, 3d) for the considered alkaline-earth atoms from Be to Sr, respectively, were optimized in our team and revealing the good accuracy as cited in our previous works [51][52][53][54][55][56], while we use (8 s, 6p, 5d/8 s, 6p, 5d) Gaussian type-orbitals basis set for Fr atom taken from reference [47]. The cutoff parameters for the first valence s, p and d one-electron states of alkaline earth and Fr atoms, employed here, are: All employed parameters reproduce very well the atomic properties when compared to further experimental and theoretical results [51][52][53][54][55][56].…”

Section: Theoretical Methods and Numerical Calculation Detailssupporting

confidence: 69%

“…Several previous works [51][52][53][54][55][56] on alkaline-earth/alkali-metal dimers, give details on the employed approaches which allow the use of large Gaussian basis sets to attain many excited molecular states. In addition, for the simulation of ALKE-Fr + molecular ions, ALKE 2+ (Be 2+ , Mg 2+ , Ca 2+ , and Sr 2+ ) and Fr + polarizable cores are replaced by Effective Core Potentials (ECP).…”

Section: Theoretical Methods and Numerical Calculation Detailsmentioning

confidence: 99%

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Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)

Zrafi,

Hela,

Berriche

2023

Phys. Scr.

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Alkaline-earth and alkali-metal mixtures have an electronic structure that is perfect for laser cooling. This makes them highly attractive for trapping and laser cooling experiments, allowing the formation of cold molecules. For this object, potential-energy curves and relevant spectroscopic parameters of the low-lying electronic excited states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries of molecular-ion systems composed of alkaline-earth-ion and Francium alkali-metal-atom: ALKE-Fr+ (ALKE = Be, Mg, Ca and Sr), are determined using advanced theoretical technique in quantum chemistry, including a non-empirical pseudopotential, core-valence correlation, large Gaussian basis sets and Full Configuration Interaction (FCI). In order to obtain a more accurate understanding of the electronic structure of these systems, we also determined transition and permanent dipole moments and vibrational properties. Thereafter, the spontaneous and the black-body stimulated transition rates were determined and were employed to calculate lifetimes for all vibrational states of the ground electronic states 11Σ+ of molecular-ions under consideration. For the first and the second excited states, radiative lifetimes were investigated via the Franck–Condon approximation including bound-bound and bound-free transitions. High diagonal structure and large Franck Condon Factor (FCF) values f 00 = 0.987, f 11 = 0.959 and f 22 = 0.919 were obtained for the 11Π (v′ = 0, 1, 2)→ 11Σ+ (v = 0, 1, 2) transition making the BeFr+ system a good candidate for laser cooling. Furthermore, the current results could be used to investigate elastic scattering properties in cold-ion-atom collisions for the first excited states and may help the experimentalists for possible formation, spectroscopy, and photoassociation of cold ion-atom mixtures.

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Electronic structure, spectroscopy and photophysics of rubidium mono-sulphide

Mehnen,

Akkari,

Zrafi

et al. 2024

Journal of Quantitative Spectroscopy and Radiative Transfer

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Electronic structure, cold ion–atom elastic collision properties and possibility of laser cooling of BeCs⁺ molecular ion

Abstract: The BeCs+ system represents a possible future candidate for the realization of samples of cold or ultra-cold molecular ion species that it has been not yet investigated experimentally nor theoretically....

Cited by 6 publications

References 62 publications

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)

Electronic structure, spectroscopy and photophysics of rubidium mono-sulphide

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Electronic structure, cold ion–atom elastic collision properties and possibility of laser cooling of BeCs+ molecular ion

Abstract: The BeCs+ system represents a possible future candidate for the realization of samples of cold or ultra-cold molecular ion species that it has been not yet investigated experimentally nor theoretically....

Cited by 6 publications

References 62 publications

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi+ and FrNa+

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi+ and FrNa+

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr+ (ALKE = Be, Mg, Ca, and Sr)

Electronic structure, spectroscopy and photophysics of rubidium mono-sulphide

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Electronic structure, cold ion–atom elastic collision properties and possibility of laser cooling of BeCs⁺ molecular ion

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi⁺ and FrNa⁺

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)