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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
Subject(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.
Issue Date:26-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107330
Date Available in IDEALS:2020-06-26


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