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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez |
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todo:paper_00092614_v356_n1-2_p147_Rodriguez2023-10-03T14:08:18Z Dynamical pathways for isomerization processes in the water nonamer Rodriguez, J. Moriena, G. Laria, D. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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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. |
| format |
JOUR |
| author |
Rodriguez, J. Moriena, G. Laria, D. |
| spellingShingle |
Rodriguez, J. Moriena, G. Laria, D. Dynamical pathways for isomerization processes in the water nonamer |
| author_facet |
Rodriguez, J. Moriena, G. Laria, D. |
| author_sort |
Rodriguez, J. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00092614_v356_n1-2_p147_Rodriguez |
| work_keys_str_mv |
AT rodriguezj dynamicalpathwaysforisomerizationprocessesinthewaternonamer AT morienag dynamicalpathwaysforisomerizationprocessesinthewaternonamer AT lariad dynamicalpathwaysforisomerizationprocessesinthewaternonamer |
| _version_ |
1807323396812308480 |