Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/95346
Type: Artigo de periódico
Title: Instantaneous Normal Mode Analysis Of Hydrated Electron Solvation Dynamics
Author: Yang C.-Y.
Wong K.F.
Skaf M.S.
Rossky P.J.
Abstract: The instantaneous normal mode (INM) formalism was implemented for the hydrated electron using mixed quantum-classical adiabatic molecular dynamics (MD) simulations. The solvation dynamics were assessed. The equations for the solvent dynamical matrix were derived by considering the effective solvent potential formed by the purely classical solvent-solvent interactions and the adiabatic potential energy surface for the nth electronic state. The INM spectra and participation ratios were analyzed in detail.
Editor: American Inst of Physics, Woodbury, NY, United States
Rights: aberto
Identifier DOI: 10.1063/1.1343871
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0035250262&partnerID=40&md5=e479f64dfe5dd8155f0fec7318362937
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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