Path integral-molecular dynamics study of electronic states in supercritical water
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, ρw, along the T = 645 K isotherm. The well-tested simple-point charge model for water was used. The transition from loca...
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| Autores principales: | , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v106_n35_p8066_Laria |
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| Sumario: | 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, ρw, 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 ρw = 0.15 g cm-3. For smaller densities, the electron undergoes quantum tunneling through nearest neighboring water molecules. The groundstate absorption spectrum exhibits significant red shifts in the absorption maxima with decreasing density, showing reasonable agreement with recent pulse radiolysis measurements. |
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