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Title:AB INITIO CALCULATIONS OF COLLISIONAL EFFECTS IN MOLECULAR SPECTRA OF SIMPLE MOLECULES
Author(s):Gancewski, Maciej
Contributor(s):Wcislo, Piotr ; Thibault, Franck ; Jóźwiak, Hubert
Subject(s):Lineshapes, collisional effects
Abstract:The simple structure of molecular hydrogen isotopologues provides a great opportunity for testing the \emph{ab initio} quantum scattering theory on the ultra-accurate experimental spectra and analysis of their spectral lines plays a crucial role in studies of atmospheres of gas giants. We present the results of \emph{ab initio} calculations of collisional cross sections and line-shape parameters for the simple benchmark systems of D$_2$ perturbed by He and H$_2$. In our analysis, we use the state-of-the-art statistical model of the collision-perturbed molecular lineshapes and we obtain all the parameters for this model from quantum scattering calculations with use of the highly accurate \emph{ab initio} potential energy surface.
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/2142/107455
Date Available in IDEALS:2020-06-26


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