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\documentclass[11pt]{article}

\usepackage{hrms}  %% Page settings, style ... for the HRMS abstract book.

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\title{STABILITY AND SPECTROSCOPY OF MO$_2$ METAL DIOXIDES, M$=$B, Al, Ga, In, Tl}

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\author{\underline{\FirstName N. \LastName TERZI},
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\address{Laboratoire de Spectroscopie Atomique Mol\'{e}culaire et Applications,
	Facult\'{e} des Sciences de Tunis, Universit\'{e} Tunis El Manar, Tunis}



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\usepackage{fancyhdr}
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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
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\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
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\begin{document}

\maketitle  %% This will also build the list of author(s) and addresse(s).

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By making use of both theories, Wave Funcion Theory with Cluster Coupled (CCSD(T)) method and Functional Density Theory with B3LYP functional, we have performed geometry optimization of metallic dioxide molecules, metal belongs to the 13th column of the periodic table. Wave functions are expressed using respectively, Dunning, Pople and Los Alamos basis sets, aug$-$cc$-$pvtz, aug$-$cc$-$pwcvnz (nz $=$ tz, qz,	5z), 6$-$311$++$G$^{\ast \ast}$ and Lanl2DZ. Geometrical parameters as well as infrared spectra are reported for all optimized geometries. Molecular orbitals for the most stable structures are given as well \footnote{N. Terzi, S. Hosni, Y. Arfaoui, Computational and Theoretical Chemistry 1213, 113730 (2022)}. Our calculations indicate that there are five possible isomers with linear or folded shapes. Some discrepancies with
previous results are also noted. It is worth mentioning that there is a good agreement of geometry parameters obtained at two levels of theory when using awcvqz$-$pp and
awcv5z$-$pp bases sets. It was possible to identify the good agreement
between our CCSD(T)$/$awcvqz$-$pp, awcv5z$-$pp and B3LYP$/$Lanl2DZ
spectroscopic results and experimental available values \footnote{J. Johns, Canadian Journal of Physics 39(12), 1738 (1961)} \footnote{A. K$\ddot{o}$hn, B. Gaertner, H.J. Himmel, Chemistry$-$A European Journal 11(19), 5575
	(2005)}.
A spectroscopic study and NBO analysis, were devoted to explain the relative stability of the $^{2}A_2$ structure compared to $^{2}A_1$ one, in both cases of AlO$_2$ and GaO$_2$ systems, and its absolute stability in both cases InO$_2$ and TlO$_2$ molecules. We concluded that $^{2}A_2$ owes its stability to its ionic structure planned by the Russian experimenters \footnote{L. Serebrennikov, S. Osin, A. Maltsev, Journal of Molecular Structure 81(1$-$2), 25
	(1982)}.


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