Ab initio calculations of collisional effects in molecular spectra of simple molecules
Gancewski, Maciej
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https://hdl.handle.net/2142/107455
Description
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
Issue Date
2020-06-26
Keyword(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.
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