Dynamical pathways for isomerization processes in the water nonamer

Dynamical pathways for the interconversion between two stable (H2O)9 derived from the D2d octamer have been investigated using the transition path sampling formalism. Instantaneous normal mode analysis reveals that the dynamics over the ensemble of transition states is characterized by the concerted...

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Autores principales: Rodriguez, Javier, Moriena, Gustavo, Laria, Daniel Hector
Publicado: 2002
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v356_n1-2_p147_Rodriguez
http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v356_n1-2_p147_Rodriguez
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spelling paper:paper_00092614_v356_n1-2_p147_Rodriguez2023-06-08T14:33:45Z Dynamical pathways for isomerization processes in the water nonamer Rodriguez, Javier Moriena, Gustavo Laria, Daniel Hector Dynamical pathways for the interconversion between two stable (H2O)9 derived from the D2d octamer have been investigated using the transition path sampling formalism. Instantaneous normal mode analysis reveals that the dynamics over the ensemble of transition states is characterized by the concerted translation of three molecules. At a total energy E = -76 kcal/mol, the characteristic time for the interconversion is of the order of 0.5 ms. This estimate compares well with predictions from classical RRKM theory. © 2002 Elsevier Science B.V. All rights reserved. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Moriena, G. 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v356_n1-2_p147_Rodriguez http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Dynamical pathways for the interconversion between two stable (H2O)9 derived from the D2d octamer have been investigated using the transition path sampling formalism. Instantaneous normal mode analysis reveals that the dynamics over the ensemble of transition states is characterized by the concerted translation of three molecules. At a total energy E = -76 kcal/mol, the characteristic time for the interconversion is of the order of 0.5 ms. This estimate compares well with predictions from classical RRKM theory. © 2002 Elsevier Science B.V. All rights reserved.
author Rodriguez, Javier
Moriena, Gustavo
Laria, Daniel Hector
spellingShingle Rodriguez, Javier
Moriena, Gustavo
Laria, Daniel Hector
Dynamical pathways for isomerization processes in the water nonamer
author_facet Rodriguez, Javier
Moriena, Gustavo
Laria, Daniel Hector
author_sort Rodriguez, Javier
title Dynamical pathways for isomerization processes in the water nonamer
title_short Dynamical pathways for isomerization processes in the water nonamer
title_full Dynamical pathways for isomerization processes in the water nonamer
title_fullStr Dynamical pathways for isomerization processes in the water nonamer
title_full_unstemmed Dynamical pathways for isomerization processes in the water nonamer
title_sort dynamical pathways for isomerization processes in the water nonamer
publishDate 2002
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v356_n1-2_p147_Rodriguez
http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez
work_keys_str_mv AT rodriguezjavier dynamicalpathwaysforisomerizationprocessesinthewaternonamer
AT morienagustavo dynamicalpathwaysforisomerizationprocessesinthewaternonamer
AT lariadanielhector dynamicalpathwaysforisomerizationprocessesinthewaternonamer
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