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Type: Artigo de periódico
Title: Path integral-molecular dynamics study of electronic states in supercritical water
Author: Laria, D
Skaf, MS
Abstract: We have carried out path integral- molecular dynamics simulations to describe microscopic details of excess electrons in supercritical water over a wide range of solvent densities, rho(w), along the T = 645 K isotherm. The well-tested simple-point charge model for water was used. The transition from localized to quasifree states described in terms of the electron spatial extent is observed in, the vicinity of rho(w) = 0.15 g cm(-3). For smaller densities, the electron undergoes quantum tunneling through nearest neighboring water molecules. The ground-state absorption spectrum exhibits significant red shifts in the absorption maxima with decreasing density, showing reasonable agreement with recent pulse radiolysis measurements.
Country: EUA
Editor: Amer Chemical Soc
Rights: fechado
Identifier DOI: 10.1021/jp021278b
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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