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\title{QUANTUM SCATTERING CALCULATIONS FOR\\ ACCURATE MODELING OF COLLISION-PERTURBED MOLECULAR SPECTRA}

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\author{\underline{\FirstName H. \LastName J{\'{O}}{\'{Z}}WIAK}, {\FirstName M. \LastName GANCEWSKI}, \underline{\FirstName A. \LastName OLEJNIK}, \FirstName A. \LastName ZADRO{\.{Z}}NY,
  \underline{\FirstName P. \LastName WCIS{\L}O}}
\address{Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toru{\'{n}}, ul Grudziadzka 5, 87-100 Toru{\'{n}}, Poland)}
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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
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Reliable interpretation of molecular spectra requires taking into account subtle collisional effects that extend beyond the Voigt profile. Such effects include spatial confinement of molecules due to frequent velocity-changing collisions, which gives rise to the Dicke narrowing phenomenon,\footnote{
\href{http://dx.doi.org/10.1103/physrev.89.472}{doi:10.1103/physrev.89.472},
R. H. Dicke, \textit{Phys.~Rev.},
\textbf{89}, 472, (1953).} and the speed dependence of collisional broadening and shift.\footnote{
\href{http://dx.doi.org/10.1016/0022-4073(72)90189-6}{doi:10.1016/0022-4073(72)90189-6},
P. R. Berman, \textit{J.~Quant.~Spectrosc.~and~Radiat.~Trans.},
\textbf{12}, 1331, (1972).} 
\par
I will present a theoretical description of the shapes of molecular resonances, based on \textit{ab initio} potential energy surfaces, quantum scattering calculations, and an advanced statistical model of collisional perturbation of the optical coherence. This approach has been successfully validated on cavity-enhanced spectra of H$_{2}$ perturbed by collisions with He atoms\footnote{
\href{http://dx.doi.org/10.1103/physreva.101.052705}{doi:10.1103/physreva.101.052705},
M. S{\l}owi{\'{n}}ski, F. Thibault Y. Tan, J. Wang, A.-W. Liu, S.-M. Hu, S. Kassi, A. Campargue, M. Konefa{\l}, H. J{\'{o}}{\'{z}}wiak, K. Patkowski, P. {\.{Z}}uchowski, R. Ciury{\l}o, D. Lisak and P. Wcis{\l}o, \textit{Phys.~Rev.~A},
\textbf{101}, 052705, (2020).} and H$_{2}$-perturbed D$_{2}$ lines. I will discuss the challenges in performing quantum scattering calculations in diatom-diatom systems and the computational tools developed in our group. I will present the application of the theoretical approach in accurate spectroscopy of hydrogen for fundamental studies\footnote{
\href{http://dx.doi.org/10.1364/OL.389268}{doi:10.1364/OL.389268},
M. Zaborowski, M. S{\l}owi{\'{n}}ski, K. Stankiewicz, F. Thibault, A. Cygan, H. J{\'{o}}{\'{z}}wiak, G. Kowzan, P. Mas{\l}owski, A. Nishiyama, N. Stolarczyk, S. W{\'{o}}jtewicz, R. Ciury{\l}o, D. Lisak, P. Wcis{\l}o \textit{Opt.~Lett.},
\textbf{45}, 1603, (2020).} and the importance of beyond-Voigt line-shape effects in the context of astrophysical spectral analysis and terrestrial atmospheric studies. In particular, I will highlight our results for resonances in CO,\footnote{
\href{http://dx.doi.org/10.1063/5.0040438
}{doi:10.1063/5.0040438
} H. J{\'{o}}{\'{z}}wiak, F. Thibault, H. Cybulski, P. Wcis{\l}o \textit{J. Chem. Phys.},
\textbf{154}, 054314, (2021)}$^,$\footnote{ 
\href{http://dx.doi.org/10.1063/5.0115654
}{doi:10.1063/5.0115654
} A. Zadro{\.{z}}ny, H. J{\'{o}}{\'{z}}wiak, E. Quintas-Sanchez, R. Dawes, P. Wcis{\l}o, \textit{J. Chem. Phys.},
\textbf{157}, 174310, (2022).} O$_{2}$\footnote{
\href{http://dx.doi.org/10.1063/5.0063006
}{doi:10.1063/5.0063006
} M. Gancewski, H. J{\'{o}}{\'{z}}wiak, E. Quintas-Sanchez, R. Dawes, F. Thibault, P. Wcis{\l}o \textit{J. Chem. Phys.},
\textbf{155}, 124307, (2021).} and HCl, perturbed by collisions with the most abundant species of the Earth's atmosphere: N$_{2}$ and O$_{2}$.

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