Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments

Jendoubi, Imen; Ghanmi, C.; Berriche, H.

doi:10.1007/s00214-016-1897-6

Cited by 4 publications

(2 citation statements)

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“…The current work builds upon our previous theoretical investigations − ,,− concerning the structural and spectroscopic properties of neutral and charged diatomic molecules composed of alkali and alkaline earth atoms. In this article, we extend our calculations to study the electronic properties and elastic collisions of the charged diatomic systems FrLi + and FrNa + using the same method.…”

Section: Introductionmentioning

confidence: 98%

“…They successfully obtained potential energy surfaces and spectroscopic constants as well as dipole moments. In a separate investigation, Jendoubi et al 20 examined the structure and spectroscopic properties of the FrRb system, employing both adiabatic and quasi-diabatic representations. Their investigation employed a standard quantum chemistry approach that relied on the pseudopotential method, Gaussian basis sets, and full configuration interaction calculations.…”

Section: Introductionmentioning

confidence: 99%

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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: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

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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Theoretical Study of the FrLi Molecule: Computation of Adiabatic and Diabatic Potential Energy Curves, Spectroscopic Constants, Dipole Moment, Radiative Lifetime and Spectrum Absorption

Jendoubi

2021

Arab J Sci Eng

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Relativistic coupled cluster study on the spectroscopic and radiative properties of the KFr molecule and modeling of the transport properties of potassium–francium dilute gas medium

Osika,

Meniailava,

Shundalau

2024

Journal of Quantitative Spectroscopy and Radiative Transfer

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Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments

Cited by 4 publications

References 49 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⁺

Theoretical Study of the FrLi Molecule: Computation of Adiabatic and Diabatic Potential Energy Curves, Spectroscopic Constants, Dipole Moment, Radiative Lifetime and Spectrum Absorption

Relativistic coupled cluster study on the spectroscopic and radiative properties of the KFr molecule and modeling of the transport properties of potassium–francium dilute gas medium

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Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments

Cited by 4 publications

References 49 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+

Theoretical Study of the FrLi Molecule: Computation of Adiabatic and Diabatic Potential Energy Curves, Spectroscopic Constants, Dipole Moment, Radiative Lifetime and Spectrum Absorption

Relativistic coupled cluster study on the spectroscopic and radiative properties of the KFr molecule and modeling of the transport properties of potassium–francium dilute gas medium

Contact Info

Product

Resources

About

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⁺