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\title{UNUSUAL DYNAMICS OF LINEAR MOLECULE -- \\ RARE-GAS ATOM DIMERS}

\author{\underline{\FirstName R. \LastName T\'OBI\'AS}}
\address{MTA-ELTE Complex Chemical Systems Research Group,
         H-1518 Budapest 112, P.O. Box 32, Hungary}

\author{\FirstName I. \LastName SIMK\'O}
\address{Simons Center for Computational Physical Chemistry at New York University, 
         New York 10003, USA}

\author{\FirstName A. G. \LastName CS\'ASZ\'AR}
\address{Institute of Chemistry, ELTE E\"otv\"os Lor\'and University,
                    H-1117 Budapest, P\'azm\'any P\'eter s\'et\'any 1/A, Hungary \& 
         MTA-ELTE Complex Chemical Systems Research Group,
                           H-1518 Budapest 112, P.O. Box 32, Hungary}



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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
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Detailed structural, dynamical, and vibrational investigations have been carried out 
for van der Waals (vdW) dimers composed of linear triatomic molecular systems and a single 
rare-gas atom, Rg = He, Ne, and Ar \footnote{R. T\'obi\'as, I. Simk\'o, and A. G. Cs\'asz\'ar, 
Unusual dynamics and spectroscopic fingerprints of van der Waals dimers formed by linear
molecules and rare-gas atoms, \emph{J. Chem. Theor. Comput.} (2023, to be submitted)}
The chromopho\-res of these vdW dimers include four neutral molecules, CO$_2$, CS$_2$, 
N$_2$O, and OCS, and six cations, HHe$_2^+$, HNe$_2^+$, HAr$_2^+$, HHeNe$^+$, HHeAr$^+$, 
and HNeAr$^+$, both of apolar and polar character. 
Electronic-structure computations reveal a peculiar exchange mechanism for the 18 formal 
charged complexes, of which only 12 prefer the expected T-shaped structural arrangement. 
For the 24 ``regular'' dimers, CCSD(T)-level four-dimensional (4D) PESs have been 
developed, keeping the two intramonomer bond lengths frozen. 
Employing exact kinetic-energy operators, as well as the 4D PESs and their 2D/3D cuts, 
first-principles nuclear-motion computations have been performed, yielding all the bound 
states for the 24 dimers up to the first dissociation limit. 
Our best models suggest that 
(a) the effective structures are characterized with a fully delocalized solvent Rg atom, 
exhibiting one or more tori around the chromophore in both 
the ground and the excited vibrational states, 
(b) certain bound states correspond to collinear molecular structures, 
(c) there are a few dimers for which the vdW stretch fundamental lies above the first 
dissociation limit, and (d) the vdW modes are almost completely decoupled from the 
intramonomer bending vibrations.


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