Electronic states at the water/air interface

Using combined path integral-molecular dynamics simulation techniques, we analyze electronic solvation at the water/air interface. Superficial electrons present a considerable extent of spatial confinement, somewhat less marked but still comparable to that found in bulk. The characteristics of the i...

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Autores principales: Rodriguez, J., Laria, D.
Formato: JOUR
Materias:
Absorption
Chemical reactions
Computer simulation
Molecular dynamics
Polarization
Polymers
Quantum theory
Reduction
Electronic states
Interfacial polarization
Superficial electrons
Water/air interface
Surface chemistry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15206106_v109_n14_p6473_Rodriguez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_15206106_v109_n14_p6473_Rodriguez
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spelling todo:paper_15206106_v109_n14_p6473_Rodriguez2023-10-03T16:20:06Z Electronic states at the water/air interface Rodriguez, J. Laria, D. Absorption Chemical reactions Computer simulation Molecular dynamics Polarization Polymers Quantum theory Reduction Electronic states Interfacial polarization Superficial electrons Water/air interface Surface chemistry Using combined path integral-molecular dynamics simulation techniques, we analyze electronic solvation at the water/air interface. Superficial electrons present a considerable extent of spatial confinement, somewhat less marked but still comparable to that found in bulk. The characteristics of the interfacial polarization promote an overall structure for the solvated electron-polymer which looks flatter along the direction perpendicular to the interface. Spatial and orientational responses of different slabs in the close vicinity of the interface were also investigated. Solvent configurations obtained from the simulations have been used to analyze electronic excited states and the optical absorption spectrum of superficial electrons. Compared to bulk results, the distribution of bound electronic states at the surface presents similar characteristics, that is, a ground s-state and three, quasi-degenerate, p-like excited states. The reduction of the energy gap between the ground state and the rest of excited states leads to a ∼0.52 eV red-shift in the position of the absorption maximum. © 2005 American Chemical Society. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_15206106_v109_n14_p6473_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Absorption
Chemical reactions
Computer simulation
Molecular dynamics
Polarization
Polymers
Quantum theory
Reduction
Electronic states
Interfacial polarization
Superficial electrons
Water/air interface
Surface chemistry
spellingShingle Absorption
Chemical reactions
Computer simulation
Molecular dynamics
Polarization
Polymers
Quantum theory
Reduction
Electronic states
Interfacial polarization
Superficial electrons
Water/air interface
Surface chemistry
Rodriguez, J.
Laria, D.
Electronic states at the water/air interface
topic_facet Absorption
Chemical reactions
Computer simulation
Molecular dynamics
Polarization
Polymers
Quantum theory
Reduction
Electronic states
Interfacial polarization
Superficial electrons
Water/air interface
Surface chemistry
description Using combined path integral-molecular dynamics simulation techniques, we analyze electronic solvation at the water/air interface. Superficial electrons present a considerable extent of spatial confinement, somewhat less marked but still comparable to that found in bulk. The characteristics of the interfacial polarization promote an overall structure for the solvated electron-polymer which looks flatter along the direction perpendicular to the interface. Spatial and orientational responses of different slabs in the close vicinity of the interface were also investigated. Solvent configurations obtained from the simulations have been used to analyze electronic excited states and the optical absorption spectrum of superficial electrons. Compared to bulk results, the distribution of bound electronic states at the surface presents similar characteristics, that is, a ground s-state and three, quasi-degenerate, p-like excited states. The reduction of the energy gap between the ground state and the rest of excited states leads to a ∼0.52 eV red-shift in the position of the absorption maximum. © 2005 American Chemical Society.
format JOUR
author Rodriguez, J.
Laria, D.
author_facet Rodriguez, J.
Laria, D.
author_sort Rodriguez, J.
title Electronic states at the water/air interface
title_short Electronic states at the water/air interface
title_full Electronic states at the water/air interface
title_fullStr Electronic states at the water/air interface
title_full_unstemmed Electronic states at the water/air interface
title_sort electronic states at the water/air interface
url http://hdl.handle.net/20.500.12110/paper_15206106_v109_n14_p6473_Rodriguez
work_keys_str_mv AT rodriguezj electronicstatesatthewaterairinterface
AT lariad electronicstatesatthewaterairinterface
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