\documentclass[11pt]{article}

\usepackage{hrms}

%% *-----------------------------------------------------------------------------------------*

\title{AB INITIO QUANTUM SCATTERING CALCULATIONS FOR O$_2$-PERTURBED R(0) 0-0 LINE IN HCl}

\author{\underline{\FirstName A. \LastName OLEJNIK}, \underline{\FirstName H. \LastName JOZWIAK}, \FirstName M. \LastName GANCEWSKI, \underline{\FirstName P. \LastName WCISLO}}
\address{Inistitute of Physiscs, Faculty of Physics, Astronomy and Inormatics, Nicolaus Copernicus University in Torun, Grudziadzka 5, 87-100 Torun, Poland}

\author{\FirstName R. \LastName DAWES,
        \FirstName E. \LastName QUINTAS-SANCHEZ}
\address{Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409-0010, USA}

%% *-----------------------------------------------------------------------------------------*

%% The macros below will change the page head and foot.
%% Please, do not modify the content of the \fancyhead macro nor the \fancyfoot line.
\usepackage{fancyhdr}
\pagestyle{fancy}
\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
\fancyfoot[C]{}
\renewcommand{\headrulewidth}{0.6pt}
\renewcommand{\footrulewidth}{0.6pt}

%% WARNING: Make sure that this package comes LAST since it re-defines many LaTeX macros.
\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
\voffset -.65 cm

%% *-----------------------------------------------------------------------------------------*

\category {9,1}
\begin{document}

\maketitle

\index{SF$_5$Cl}
\index{Ab initio}

Accurate knowledge of the spectroscopic parameters of hydrogen halides is important in the quantitative analysis of the Earth's atmosphere. A particularly important hydrogen halide is HCl, which indirectly contributes to the depletion of the ozone layer.\footnote{United Nations. \emph{Vienna convention for the protection of the ozone layer}. In: United Nations TS, editor. Vienna, 293 (1985).} Monitoring their presence in the stratosphere can aid in characterizing the distribution of ozone and controlling the state of the ozone layer. HF and HCl are also components of volcanic gases.\footnote{W. Stremme, I. Ortega, C. Siebe and M. Grutter, Earth Planet Sci. Lett. \textbf{301}, 502--510 (2011).} Collisions with O$_2$, the second most abundant molecule in the Earth's atmosphere, perturb the spectral lineshape of other molecules, including HCl,\footnote{J. M. Hartmann, C. Boulet and D. Robert, \emph{Collisional Effects on Molecular Spectra Elsevier}, Amsterdam (2021).} making the interpretation of atmospheric observations challenging.

We report the results of the first fully quantum scattering calculations for the R(0) line in HCl molecules. The calculations are performed using the new four-dimensional potential energy surface for the HCl-O$_2$ system. The spectroscopic parameter calculations were conducted using our new computational package, BIGOS, developed in our group. The scattering matrices (S-matrices) obtained from the calculations are used to calculate the spectroscropic cross sections, which determine line broadening and shifting due to collisions.\footnote{L. Monchick and L. W. Hunter, J. Chem. Phys. \textbf{85}, 713 (1986).} The theoretical results show good agreement with experimental data.\footnote{B. J. Drouin, J. Quant. Spectrosc. Radiat. Transf. \textbf{83}, 321 (2004).}$^{, }$\footnote{I. Morino and K. M. T. Yamada, J. Mol. Spectrosc. \textbf{233}, 77 (2005).}$^{, }$\footnote{L. Zu, P. A. Hamilton, K. V. Chance and P. B. Davies, J. Mol. Spectrosc. \textbf{220}, 107 (2003).}$^{, }$\footnote{J. P. Houdeau, M. Larvor and C. Haeusler, Can. J. Phys. \textbf{58}, 318 (1980).}

\end{document}
