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

Jendoubi, Imen

doi:10.1007/s13369-021-05732-2

Cited by 4 publications

(2 citation statements)

References 59 publications

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“…A comparison of our polarizabilities at the av4z level with those of previous calculations of RbLi and CsLi molecules is given in Table . Although the spectroscopic constants of the FrLi molecule are reported, , its polarizability has not been reported. From the table, our α xx agree with the literature values well for the RbLi molecule, while our α zz of RbLi and CsLi are smaller than those of the correlated calculations.…”

Section: Applicationsmentioning

confidence: 99%

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Tecmer

Sunaga

2022

J. Chem. Theory Comput.

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Diffuse s, p, and d functions have been optimized for use with previously reported relativistic basis sets for the s and d blocks of the periodic table. The functions were optimized on the 4:1 weighted average of the s2 and p2 configurations of the anion, with the d shell in the d n+1 configuration for the d blocks. Exponents were extrapolated for groups 2 and 12, which have unstable or weakly bound anions. The diffuse basis sets have been tested by application to calculations of electron affinities of the group 11 elements (Cu, Ag, and Au), double electron affinities of the group 11 monocations, and potential energy curves of Mg2 and Ca2 van der Waals dimers, as well as some response properties of the group 1 anions (Rb–, Cs–, and Fr–), the group 2 elements (Sr, Ba, and Ra), and RbLi, CsLi, and FrLi molecules.

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Section: Applicationsmentioning

confidence: 99%

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Tecmer

Sunaga

2022

J. Chem. Theory Comput.

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“…Their investigation employed a standard quantum chemistry approach that relied on the pseudopotential method, Gaussian basis sets, and full configuration interaction calculations. Within the same context, the adiabatic and diabatic electronic properties of the alkali dimers FrLi, 21 FrNa, 22 FrCs, 23 and the francium hydride FrH 24 have also been investigated. In a recent study, Shandalau et al 25 conducted a theoretical investigation focusing on the radiative and spectroscopic properties of various electronic states of the FrLi molecule.…”

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

Cited by 4 publications

References 59 publications

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

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

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

Cited by 4 publications

References 59 publications

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

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

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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Product

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