著者

Boero Mauro Parrinello Michele Terakura Kiyoyuki Ikeshoji Tamio Liew Chee Chin

出版者

American Physical Society

雑誌

Physical review letters (ISSN:00319007)

巻号頁・発行日

vol.90, no.22, pp.226403, 2003-06

被引用文献数

157 118

---

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.