Vibrational study of the CS2-H2O,CS2-(H2O)(2), and (CS2)(2)-H2O complexes isolated in solid neon. Highlighting the existence of two isomers for CS2-H2O

For the first time the investigation of water molecule complexed with CS2 molecule in solid neon was performed in a large frequencies range from near to far infrared using Fourier transform infrared spectroscopy. From concentration effects and with the help of theoretical results we have identified several vibrational transitions for CS2 dimer, CS2-H2O, CS2-(H2O)(2) and (CS2)(2)-O-2 complexes. We have also highlighted the presence of two isomers for CS2-H2O. Theoretical calculations at the second-order MollerPlesset level (MP2) have been performed to obtain the equilibrium geometries and vibrational spectra at the harmonic level and comparison with experimental data allows us to give structures of observed complexes. Finally, the results are compared with thoses of the isolectronic complexes N2O-H2O, CO2-H2O, and OCS-H2O previously published. (C) 2021 Published by Elsevier B.V.