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

[Image: see text] 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...

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Autores principales: Ghanmi, Chedli, Berriche, Hamid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688152/
https://www.ncbi.nlm.nih.gov/pubmed/38046336
http://dx.doi.org/10.1021/acsomega.3c06338
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author Ghanmi, Chedli
Berriche, Hamid
author_facet Ghanmi, Chedli
Berriche, Hamid
author_sort Ghanmi, Chedli
collection PubMed
description [Image: see text] 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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spelling pubmed-106881522023-12-01 Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+) Ghanmi, Chedli Berriche, Hamid ACS Omega [Image: see text] 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. American Chemical Society 2023-11-15 /pmc/articles/PMC10688152/ /pubmed/38046336 http://dx.doi.org/10.1021/acsomega.3c06338 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Ghanmi, Chedli
Berriche, Hamid
Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title_full Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title_fullStr Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title_full_unstemmed Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title_short Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi(+) and FrNa(+)
title_sort accurate ab initio investigation of electronic and radiative properties, and cross sections for charged diatomic systems frli(+) and frna(+)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688152/
https://www.ncbi.nlm.nih.gov/pubmed/38046336
http://dx.doi.org/10.1021/acsomega.3c06338
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