Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures

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

doi:10.1016/j.jqsrt.2020.106950

Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures

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

Кафедра молекулярной спектроскопии

Результат исследований: Научные публикации в периодических изданиях › статья

Аннотация

We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.

Язык оригинала	английский
Номер статьи	106950
Число страниц	7
Журнал	Journal of Quantitative Spectroscopy and Radiative Transfer
Том	247
Ранняя дата в режиме онлайн	9 мар 2020
DOI	https://doi.org/10.1016/j.jqsrt.2020.106950
Состояние	Опубликовано - мая 2020

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Oparin, D. V., Filippov, N. N., Grigoriev, I. M., & Kouzov, A. P. (2020). Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures. Journal of Quantitative Spectroscopy and Radiative Transfer, 247, [106950]. https://doi.org/10.1016/j.jqsrt.2020.106950

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title = "Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures",

abstract = "We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.",

keywords = "Band wings, Carbon dioxide, Rare gas, Molecular torques, Classical trajectory, Collision-induced absorption",

author = "Oparin, {Daniil V.} and Filippov, {Nikolai N.} and Grigoriev, {Ivan M.} and Kouzov, {Alexander P.}",

year = "2020",

month = "5",

doi = "10.1016/j.jqsrt.2020.106950",

language = "English",

volume = "247",

journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",

issn = "0022-4073",

publisher = "Elsevier",

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Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures. / Oparin, Daniil V.; Filippov, Nikolai N.; Grigoriev, Ivan M.; Kouzov, Alexander P.

В: Journal of Quantitative Spectroscopy and Radiative Transfer, Том 247, 106950, 05.2020.

Результат исследований: Научные публикации в периодических изданиях › статья

TY - JOUR

T1 - Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures

AU - Oparin, Daniil V.

AU - Filippov, Nikolai N.

AU - Grigoriev, Ivan M.

AU - Kouzov, Alexander P.

PY - 2020/5

Y1 - 2020/5

N2 - We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.

AB - We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.

KW - Band wings

KW - Carbon dioxide

KW - Rare gas

KW - Molecular torques

KW - Classical trajectory

KW - Collision-induced absorption

U2 - 10.1016/j.jqsrt.2020.106950

DO - 10.1016/j.jqsrt.2020.106950

M3 - Article

VL - 247

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

SN - 0022-4073

M1 - 106950

ER -

Доступ к документу

10.1016/j.jqsrt.2020.106950