Contribution from dimers to the collision-induced absorption spectra in an Ar–Kr gas mixture
Document identifier: oai:DiVA.org:ltu-76697
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10.1088/1742-6596/1289/1/012021Keyword: Natural Sciences,
Physical Sciences,
Other Physics Topics,
Naturvetenskap,
Fysik,
Annan fysik,
Applied Physics,
Tillämpad fysikPublication year: 2019Relevant Sustainable Development Goals (SDGs):
The SDG label(s) above have been assigned by OSDG.aiAbstract: We have developed an empirical Barker, Fisher and Watts (BFW) interatomic potential for the Ar–Kr pair along with a dipole moment computed from first principles using Møller–Plesset perturbation theory to second order (MP2). Using these results, we performed molecular dynamics calculations to compute the Ar–Kr collision induced absorption (CIA) spectrum at different temperatures. By comparing them to other calculations using a two body interaction treated with quantum mechanics, we have shown that the difference is due to the dimer's contribution which grows in importance as the temperature is lowered.
Authors
Wissam Fakhardji
Luleå tekniska universitet; Materialvetenskap
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M.S.A. El-Kader
Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211, Egypt. Department of Physics, Faculty of Sciences and Humanity Studies, Huraimla, Shaqra University, Shaqra, Saudi Arabia
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Anastasios Haskopoulos
Department of Chemistry, University of Patras, Patras GR-26500, Greece
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George Maroulis
Department of Chemistry, University of Patras, Patras GR-26500, Greece
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Magnus Gustafsson
Luleå tekniska universitet; Materialvetenskap
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identifier: oai:DiVA.org:ltu-76697
datestamp: 2021-04-19T12:57:23Z
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recordCreationDate: 2019-11-13
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10.1088/1742-6596/1289/1/012021
2-s2.0-85073570898
titleInfo:
@attributes:
lang: eng
title: Contribution from dimers to the collision-induced absorption spectra in an Ar–Kr gas mixture
abstract: We have developed an empirical Barker Fisher and Watts (BFW) interatomic potential for the Ar–Kr pair along with a dipole moment computed from first principles using Møller–Plesset perturbation theory to second order (MP2). Using these results we performed molecular dynamics calculations to compute the Ar–Kr collision induced absorption (CIA) spectrum at different temperatures. By comparing them to other calculations using a two body interaction treated with quantum mechanics we have shown that the difference is due to the dimer's contribution which grows in importance as the temperature is lowered.
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lang: eng
authority: uka.se
topic:
Natural Sciences
Physical Sciences
Other Physics Topics
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lang: swe
authority: uka.se
topic:
Naturvetenskap
Fysik
Annan fysik
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lang: eng
authority: ltu
topic: Applied Physics
genre: Research subject
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lang: swe
authority: ltu
topic: Tillämpad fysik
genre: Research subject
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Published
5
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Fakhardji
Wissam
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Luleå tekniska universitet
Materialvetenskap
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El-Kader
M.S.A.
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affiliation: Department of Engineering Mathematics and Physics Faculty of Engineering Cairo University Giza 12211 Egypt. Department of Physics Faculty of Sciences and Humanity Studies Huraimla Shaqra University Shaqra Saudi Arabia
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Haskopoulos
Anastasios
role:
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affiliation: Department of Chemistry University of Patras Patras GR-26500 Greece
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Maroulis
George
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affiliation: Department of Chemistry University of Patras Patras GR-26500 Greece
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Magnus
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Luleå tekniska universitet
Materialvetenskap
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originInfo:
dateIssued: 2019
publisher: Institute of Physics (IOP)
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type: host
titleInfo:
title: 24th International Conference on Spectral Lines Shapes 17-22 June 2018 Dublin Ireland
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type: series
titleInfo:
title: Journal of Physics: Conference Series
partNumber: 1289
identifier:
1742-6588
1742-6596
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