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|Type:||Artigo de periódico|
|Title:||Instantaneous Normal Mode Analysis Of Hydrated Electron Solvation Dynamics|
|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|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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