Effect of stable and metastable dimers on collision-induced rototranslational spectra: Carbon dioxide – rare gas mixtures

Daniil V. Oparin, Nikolai N. Filippov, Ivan M. Grigoriev, Alexander P. Kouzov

Research output

5 Citations (Scopus)

Abstract

The role of stable and metastable dimers as well as of free collisions in the collision-induced rototranslational absorption by the compressed CO2–Ar and CO2–Xe gas mixtures is elucidated using the classical three-dimensional trajectories method. The contribution from the stable dimers is obtained via Fourier transform of the dipole correlation function. The spectral bandshape due to the unbound trajectories (metastable dimers and free collisions) is calculated as an averaged Fourier spectrum of the collision-induced dipole moment. The mean lifetimes of metastable dimers have been estimated as 3.8 ps for CO2–Ar and 5.9 ps for CO2–Xe pairs. Trajectory computations are complemented by calculations of zero spectral moments using pair distribution functions. The stable and metastable dimer contribution to the zero spectral moment is shown to be comparable with that from free collisions.
Original languageEnglish
Pages (from-to)87–93
Number of pages7
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume196
DOIs
Publication statusPublished - 2017

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Noble Gases
Carbon Dioxide
Gas mixtures
Dimers
gas mixtures
carbon dioxide
rare gases
dimers
collisions
Trajectories
trajectories
moments
Dipole moment
Distribution functions
dipole moments
distribution functions
dipoles
life (durability)

Cite this

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title = "Effect of stable and metastable dimers on collision-induced rototranslational spectra: Carbon dioxide – rare gas mixtures",
abstract = "The role of stable and metastable dimers as well as of free collisions in the collision-induced rototranslational absorption by the compressed CO2–Ar and CO2–Xe gas mixtures is elucidated using the classical three-dimensional trajectories method. The contribution from the stable dimers is obtained via Fourier transform of the dipole correlation function. The spectral bandshape due to the unbound trajectories (metastable dimers and free collisions) is calculated as an averaged Fourier spectrum of the collision-induced dipole moment. The mean lifetimes of metastable dimers have been estimated as 3.8 ps for CO2–Ar and 5.9 ps for CO2–Xe pairs. Trajectory computations are complemented by calculations of zero spectral moments using pair distribution functions. The stable and metastable dimer contribution to the zero spectral moment is shown to be comparable with that from free collisions.",
keywords = "Collision-induced absorptionCarbon dioxideRare gasBandshapeClassical trajectoryStable and metastable dimers",
author = "Oparin, {Daniil V.} and Filippov, {Nikolai N.} and Grigoriev, {Ivan M.} and Kouzov, {Alexander P.}",
year = "2017",
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language = "English",
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pages = "87–93",
journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",
issn = "0022-4073",
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TY - JOUR

T1 - Effect of stable and metastable dimers on collision-induced rototranslational spectra: Carbon dioxide – rare gas mixtures

AU - Oparin, Daniil V.

AU - Filippov, Nikolai N.

AU - Grigoriev, Ivan M.

AU - Kouzov, Alexander P.

PY - 2017

Y1 - 2017

N2 - The role of stable and metastable dimers as well as of free collisions in the collision-induced rototranslational absorption by the compressed CO2–Ar and CO2–Xe gas mixtures is elucidated using the classical three-dimensional trajectories method. The contribution from the stable dimers is obtained via Fourier transform of the dipole correlation function. The spectral bandshape due to the unbound trajectories (metastable dimers and free collisions) is calculated as an averaged Fourier spectrum of the collision-induced dipole moment. The mean lifetimes of metastable dimers have been estimated as 3.8 ps for CO2–Ar and 5.9 ps for CO2–Xe pairs. Trajectory computations are complemented by calculations of zero spectral moments using pair distribution functions. The stable and metastable dimer contribution to the zero spectral moment is shown to be comparable with that from free collisions.

AB - The role of stable and metastable dimers as well as of free collisions in the collision-induced rototranslational absorption by the compressed CO2–Ar and CO2–Xe gas mixtures is elucidated using the classical three-dimensional trajectories method. The contribution from the stable dimers is obtained via Fourier transform of the dipole correlation function. The spectral bandshape due to the unbound trajectories (metastable dimers and free collisions) is calculated as an averaged Fourier spectrum of the collision-induced dipole moment. The mean lifetimes of metastable dimers have been estimated as 3.8 ps for CO2–Ar and 5.9 ps for CO2–Xe pairs. Trajectory computations are complemented by calculations of zero spectral moments using pair distribution functions. The stable and metastable dimer contribution to the zero spectral moment is shown to be comparable with that from free collisions.

KW - Collision-induced absorptionCarbon dioxideRare gasBandshapeClassical trajectoryStable and metastable dimers

U2 - 10.1016/j.jqsrt.2017.04.002

DO - 10.1016/j.jqsrt.2017.04.002

M3 - Article

VL - 196

SP - 87

EP - 93

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

SN - 0022-4073

ER -