Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Dynamical pathways for isomerization processes in the water nonamer |
Autor: | Rodriguez, J.; Moriena, G.; Laria, D. |
Filiación: | Unidad Actividad Química, Comisión National de Energia Atómica Avenida Libertador 8250, 1429 Buenos Aires, Argentina Departamento de Química Inorgánica, Analítica y Química-Física e INQUIMAE, Pabellón II, 1428 Buenos Aires, Argentina
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Año: | 2002
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Volumen: | 356
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Número: | 1-2
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Página de inicio: | 147
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Página de fin: | 152
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DOI: |
http://dx.doi.org/10.1016/S0009-2614(02)00381-0 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v356_n1-2_p147_Rodriguez |
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Citas:
---------- APA ----------
Rodriguez, J., Moriena, G. & Laria, D.
(2002)
. Dynamical pathways for isomerization processes in the water nonamer. Chemical Physics Letters, 356(1-2), 147-152.
http://dx.doi.org/10.1016/S0009-2614(02)00381-0---------- CHICAGO ----------
Rodriguez, J., Moriena, G., Laria, D.
"Dynamical pathways for isomerization processes in the water nonamer"
. Chemical Physics Letters 356, no. 1-2
(2002) : 147-152.
http://dx.doi.org/10.1016/S0009-2614(02)00381-0---------- MLA ----------
Rodriguez, J., Moriena, G., Laria, D.
"Dynamical pathways for isomerization processes in the water nonamer"
. Chemical Physics Letters, vol. 356, no. 1-2, 2002, pp. 147-152.
http://dx.doi.org/10.1016/S0009-2614(02)00381-0---------- VANCOUVER ----------
Rodriguez, J., Moriena, G., Laria, D. Dynamical pathways for isomerization processes in the water nonamer. Chem. Phys. Lett. 2002;356(1-2):147-152.
http://dx.doi.org/10.1016/S0009-2614(02)00381-0