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\title{RECENT PROGRESS IN THE FULL-DIMENSIONAL CALCULATIONS OF INTRA- AND INTERMOLECULAR ROVIBRATIONAL STATES OF H$_2$O-HF AND H$_2$O-HCl FROM POTENTIAL ENERGY SURFACES} 


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\author{\underline{\FirstName DOMINIKA \LastName VIGLASKA}}
\address{Groupe de Spectrom\'etrie Mol\'eculaire et Atmosph\'erique UMR CNRS 7331, UFR Sciences BP 1039, 51687 Reims Cedex 2, France}

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\author{{\FirstName XIAO-GANG \LastName WANG},
  \FirstName TUCKER \LastName CARRINGTON}
\address{Chemistry Department, Queen's University Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada}

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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
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Molecular complexes play an important role in the chemistry of planetary atmospheres. H$_2$O-HF and H$_2$O-HCl are of considerable interest because of  two $C_s$ equivalent minima separated by a very low inversion barrier ($\approx$ 70 and $\approx$ 50 cm$^{-1}$, respectively). The recent methodological advances based on the full-dimensional calculations of intra - and intermolecular rovibrational states have significantly improved the understanding 
of molecular dynamics of Van der Waals complexes \footnote{XG. Wang, T. Carrington, J. Chem. Phys., 2023, 158(8), 084107}$^{,}$\footnote{P.M. Felker, Z. Bacic, Phys.Chem. Chem. Phys., 2022, 24, 24655}. The rigid-monomer approximation is a good compromise when intramolecular frequencies are much higher than intermolecular frequencies but their application is often not sufficient for the high-resolution molecular spectroscopy. In particular, we show that for  H$_2$O - HF dimer, the coupling between the intra- and intermolecular modes is not negligible (few cm$^{-1}$ of difference between 5D and 9D calculations) and should be taken into account to predict accurately all the transition frequencies and tunneling splittings. All our calculations are based on a full dimensional {\it ab initio} potential energy surfaces\footnote{D. Viglaska, XG. Wang, T. Carrington, D.P. Tew, J.Mol. Spectrosc. 384 (2022), 111587}$^{,}$\footnote{Y.liu, J. Li, P.M. Felker, Z. Bacic, Phys. Chem. Chem. Phys., 2021, 23,7101}. The kinetic energy operator discussed initially by Brocks {\it et al.}\footnote{G. Brocks et al., Mol. Phys. 50,1023 (1983)} and written in terms of angular momentum operators defined in monomer- and dimer-fixed frames is used. A $G_4$ symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed$^1$. All computed results were confronted with available experimental data. The agreement between theory and experiment is clearly improved when 9D calculations are considered and confirms our suggestion of a possible reassignment for two bands of H$_2$O-HF.  H$_2$O-HX dimers are excellent candidates for more experimental high-resolution studies. 
 


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