First-Principles Molecular-Dynamics Simulations of a Hydrated Electron in Normal and Supercritical Water | Zendy

Mauro Boero | Zendy; Michele Parrinello | Zendy; Kiyoyuki Terakura | Zendy; Tamio Ikeshoji | Zendy; Chee Chin Liew | Zendy

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First-Principles Molecular-Dynamics Simulations of a Hydrated Electron in Normal and Supercritical Water

Author(s) -

Mauro Boero,

Michele Parrinello,

Kiyoyuki Terakura,

Tamio Ikeshoji,

Chee Chin Liew

Publication year - 2003

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.90.226403

Subject(s) - supercritical fluid , solvation , solvation shell , solvated electron , molecule , molecular dynamics , electron , chemical physics , hydrogen bond , isotropy , materials science , electron localization function , molecular physics , shell (structure) , atomic physics , physics , chemistry , computational chemistry , thermodynamics , optics , aqueous solution , quantum mechanics , radiolysis , composite material

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

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