AB INITIO CALCULATIONS OF COLLISIONAL EFFECTS IN MOLECULAR SPECTRA OF SIMPLE MOLECULES

Gancewski, Maciej

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https://hdl.handle.net/2142/107455 Copy

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

26-Jun-20

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107455

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