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Collision-induced absorption in Ar–Kr gas mixtures: A molecular dynamics study with new potential and dipole data
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0271-4846
Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza, Egypt. Department of Physics, Faculty of Sciences and Humanity Studies, Huraimla, Shaqra University, Shaqra, Saudi Arabia.
Department of Chemistry, University of Patras, Patras, Greece.
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2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 14, article id 144303Article in journal (Refereed) Published
Abstract [en]

We have implemented a scheme for classical molecular dynamics simulations of collision-induced absorption. The program has been applied to a gas mixture of argon (Ar) and krypton (Kr). The simulations are compared with accurate quantum dynamical calculations. The comparisons of the absorption coefficients show that classical molecular dynamics is correct within 10% for photon wave numbers up to 220 cm−1 at a temperature of 200 K for this system. At higher temperatures, the agreement is even better. Molecular dynamics accounts for many-body interactions, which, for example, give rise to continuous dimer formation and destruction in the gas. In this way, the method has an advantage compared with bimolecular classical (trajectory) treatments. The calculations are carried out with a new empirical Ar–Kr pair potential. This has been obtained through extensive analysis of experimental thermophysical and transport properties. We also present a new high level ab initio Ar–Kr potential curve for comparison, as well as ab initio interaction-induced dipole curves computed with different methods. In addition, the Ar–Kr polarizability and hyperpolarizability are reported. A comparison of the computed absorption spectra with an experiment taken at 300 K shows satisfactory agreement although a difference in absolute magnitude of 10%–15% persists. This discrepancy we attribute mainly to experimental uncertainty.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2019. Vol. 151, no 14, article id 144303
National Category
Atom and Molecular Physics and Optics Physical Chemistry Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-76352DOI: 10.1063/1.5099700ISI: 000500356200026PubMedID: 31615255Scopus ID: 2-s2.0-85073264154OAI: oai:DiVA.org:ltu-76352DiVA, id: diva2:1360061
Funder
The Kempe FoundationsKnut and Alice Wallenberg Foundation
Note

Validerad;2019;Nivå 2;2019-10-15 (johcin)

Available from: 2019-10-10 Created: 2019-10-10 Last updated: 2019-12-20Bibliographically approved

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Fakhardji, WissamSzabo, PeterGustafsson, Magnus

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