AB INITIO CALCULATIONS OF QUANTUM SCATTERING AND LINE-SHAPE PARAMETERSIN O2 PERTURBED BY N2

Gancewski, Maciej

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https://hdl.handle.net/2142/107330 Copy

Description

Title

AB INITIO CALCULATIONS OF QUANTUM SCATTERING AND LINE-SHAPE PARAMETERSIN O2 PERTURBED BY N2

Author(s)

Gancewski, Maciej

Contributor(s)

Wcislo, Piotr ; Dawes, Richard ; Quintas Sánchez, Ernesto ; Thibault, Franck ; Jóźwiak, Hubert

Issue Date

26-Jun-20

Keyword(s)

Lineshapes, collisional effects

Abstract

"The study and modelling of the N$_2$-perturbed lines in O$_2$ is of great importance for Earth's atmosphere studies. However, collisional systems with the ground-state molecular oxygen, O$_2$ ($X{}^3\Sigma^-_g$), either as perturbing or active molecule, are difficult to handle because of its non-zero spin that needs to be taken into account in the description of quantum scattering. Here, we present the methodology as well as the results of our quantum scattering calculations and the line-shape parameters for the O$_2$ immersed in molecular nitrogen bath. It is the first theoretical \emph{ab initio} investigation of this collisional system in the context of the shapes of molecular lines. The PES for this study was constructed automatically using the AUTOSURF code \footnote{Quintas-S\'{a}nchez, Ernesto, and Richard Dawes. ""AUTOSURF: A freely available program to construct potential energy surfaces."" Journal of chemical information and modeling 59, no. 1 (2018): 262-271}. The data provided through this investigation is important for the terrestrial atmospheric measurements and can be used for populating the spectroscopic databases such as HITRAN or GEISA."

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107330

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