A quantum study of the water-hydrogen complex : from dimer to hydrogen clathrate hydrate
Résumé
Floppy molecular systems are very challenging since a normal mode description is not possible for the description of large amplitude motion. In this talk, I will present a spectroscopic analysis of the accuracy of the
recent ab initio potential of H2O-H2 for which several experimental data are now available. I will
also present the efficiency of a reduced dimensional model which can reproduce rovibrational bound
states with a good accuracy. In the last part, I will present the application of this two-body potential
for the calculation of Translation-Rotation states of hydrogen in water clathrates.