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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2002
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n35_p8066_Laria http://hdl.handle.net/20.500.12110/paper_10895639_v106_n35_p8066_Laria |
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paper:paper_10895639_v106_n35_p8066_Laria2023-06-08T16:06:18Z Path integral-molecular dynamics study of electronic states in supercritical water Density of liquids Electronic structure Ground state Molecules Radiolysis Solvents Supercritical fluids Water Supercritical water Molecular dynamics 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n35_p8066_Laria http://hdl.handle.net/20.500.12110/paper_10895639_v106_n35_p8066_Laria |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Density of liquids Electronic structure Ground state Molecules Radiolysis Solvents Supercritical fluids Water Supercritical water Molecular dynamics |
| spellingShingle |
Density of liquids Electronic structure Ground state Molecules Radiolysis Solvents Supercritical fluids Water Supercritical water Molecular dynamics Path integral-molecular dynamics study of electronic states in supercritical water |
| topic_facet |
Density of liquids Electronic structure Ground state Molecules Radiolysis Solvents Supercritical fluids Water Supercritical water Molecular dynamics |
| description |
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. |
| title |
Path integral-molecular dynamics study of electronic states in supercritical water |
| title_short |
Path integral-molecular dynamics study of electronic states in supercritical water |
| title_full |
Path integral-molecular dynamics study of electronic states in supercritical water |
| title_fullStr |
Path integral-molecular dynamics study of electronic states in supercritical water |
| title_full_unstemmed |
Path integral-molecular dynamics study of electronic states in supercritical water |
| title_sort |
path integral-molecular dynamics study of electronic states in supercritical water |
| publishDate |
2002 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n35_p8066_Laria http://hdl.handle.net/20.500.12110/paper_10895639_v106_n35_p8066_Laria |
| _version_ |
1768544331683069952 |