Role of water systems in atmosphere

Addressing the environmental challenges via first-principles calculations is one of the most interesting and new subject of numerical simulations. In particular understanding the behavior of water clusters and their interaction with ions is of fundamental importance to address climate changes. In this talk, I discuss both our studies of ice surfaces and water clusters in the presence of an excess electron [1] and the behavior of acid chloride (HCl) in the case of water hexamer [2], via first-principles Molecular Dynamics. Due to its intrinsic importance for the Earth radiation budget, the infra-red of water dimer is studied [3].
[1] U. Bovensiepen et al., JPCC 113 (09) 979; F. Baletto et al. Phys. Rev. Lett. 95 (05) 176801
[2] UFT Ndongmouo et al. JPCA 111 (07) 12810.
[3] M-S Lee et al. JCP 128 (08) 214506.