%The 28th Colloquium on High Resolution
%Molecular Spectroscopy
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\title{UV SPECTRUM AND PHOTODECOMPOSITION OF PEROXYNITROUS ACID (HOONO)}


\author{\underline{\FirstName W. \LastName CHEBBI}}
\address{GSMA, Groupe de Spectrom\'etrie Mol\'eculaire et Atmosph\'erique, UMR CNRS
7331, University of Reims Champagne-Ardenne, 51100 Reims, France; 
LSAMA, Laboratoire de Spectroscopie Atomique, Mol\'eculaire et Applications, Department of Physics, University Tunis - El Manar, 1060 Tunis, Tunisia}
	
\author{\FirstName N.~\LastName DERBEL}
\address{LSAMA, Laboratoire de Spectroscopie Atomique, Mol\'eculaire et Applications, Department of Physics, University Tunis - El Manar, 1060 Tunis, Tunisia}
	
\author{{\FirstName T. \LastName COURS},
	{\FirstName A. \LastName ALIJAH}}
\address{GSMA, Groupe de Spectrom\'etrie Mol\'eculaire et Atmosph\'erique, UMR CNRS 7331, 
University of Reims Champagne-Ardenne, 51100 Reims, France}


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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
			Aug. 28 - Sept. 1, 2023}}}
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\category {12,2}
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	\maketitle
	
	\index{NO$_2$}
    
    \index{H$_2$O}
	
	\index{HNO$_3$}

	Peroxynitrous acid HOONO plays an important role in atmospheric chemistry. It is formed as a minor product by the chain-terminating reaction
	of $\rm NO_2$ and OH, the main product being nitric acid, $\rm HONO_2$.
	Peroxynitrous acid was first observed in an Argon matrix\footnote{Cheng B.-M., Lee J.-W. and Lee Y.-P., \textit{J. Phys. Chem}, \textbf{95}, 2814-2817, (1991).}. Its UV spectrum was recorded soon after\footnote{W.J Lo, Y.P Lee, \textit{Chem. Phys. Lett}, \textbf{229}, 357, (1994).}. 
	In contrast to nitric acid, peroxynitrous acid is an unstable species and has not been seen in the gas phase at 
	ambient pressure and temperature because of its short lifetime of a few seconds\footnote{Abida, O., Mielke, L.H., Osthoff, H.D., \textit{Chem. Phys. Lett}, \textbf{511}, 187-192, (2011).}.
	HOONO disintegrates readily through thermolysis and photodecomposition. These processes are not well understood
	and are investigated in the present work.  

	To this end, the UV spectrum was computed using both DFT and ab initio methods. 
	Upon UV excitation, the molecule will break up to yield either HO\textsubscript{2} + NO or NO\textsubscript{2} + OH.
	The decay process was studied in detail by non-adiabatic dynamics on the lowest four electronic
	potential energy surfaces using the NEWTON-X package\footnote{M. Barbatti, \textit{Wiley Interdiscip. Rev.: Comput. Mol. Sci}, \textbf{1}, 620--633, (2011).}, interfaced with the MOLPRO and GAUSSIAN programs. 
	From a statistical analysis of a large number of trajectories, we were able to obtain the fragment distributions for 
	the two conformers cis-cis and trans-perp. Our analysis revealed that the cis-cis conformer produces 95\% of HOO+NO and 2\% of HO+ONO, 
	whereas the trans-perp conformer yields HOO+NO with a 100\% yield.
	The tropospheric  photolysis rate constant was then obtained from the computed UV cross-section data and the actinic flux.
	\end{document}
