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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
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
Año:2002
Volumen:356
Número:1-2
Página de inicio:147
Página de fin:152
DOI: http://dx.doi.org/10.1016/S0009-2614(02)00381-0
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
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