First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water.
A first principles study of a hydrated electron in water at ordinary and supercritical conditions is presented. In the first case, the electron cleaves a cavity in the hydrogen bond network in which six H2O molecules form the solvation shell. The electron distribution assumes an ellipsoidal shape, and the agreement of the computed and the experimental optical absorption seems to support this picture. At supercritical conditions, instead, the H-bond network is not continuous and allows us to predict that the electron localizes in preexisting cavities in a more isotropic way. Four water molecules form the solvation shell but the localization time shortens significantly.
Boero
Mauro
M
Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8571 Japan.
Parrinello
Michele
M
Terakura
Kiyoyuki
K
Ikeshoji
Tamio
T
Liew
Chee Chin
CC