Dynamical aspects of isomerization and melting transitions in [H2O]8

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We present a transition path sampling study of the dynamics of isomerization between the S4 and the D2d cubic structures of the water octamer. The reaction mechanism involves a transition state characterized by a distorted face exhibiting a diagonal hydrogen bond. Analysis of an ensemble of trajecto...

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Detalles Bibliográficos
Autor principal: Laria, D.
Otros Autores: Rodriguez, J., Dellago, C., Chandler, D.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2001
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Laria, D. 
245 1 0 |a Dynamical aspects of isomerization and melting transitions in [H2O]8 
260 |c 2001 
270 1 0 |m Chandler, D.; Department of Chemistry, Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, CA 94720, United States 
506 |2 openaire  |e Política editorial 
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504 |a The TIP4P model fails to reproduce this trend; however, for the present purposes this discrepancy is unimportant 
520 3 |a We present a transition path sampling study of the dynamics of isomerization between the S4 and the D2d cubic structures of the water octamer. The reaction mechanism involves a transition state characterized by a distorted face exhibiting a diagonal hydrogen bond. Analysis of an ensemble of trajectories shows that the isomerization requires concerted flips of double proton donor molecules and the interchange between dangling and bonding hydrogens in single proton donor molecules. At a total energy E = -60.5 kcal/mol, we calculated that the characteristic time for the interconversion is of the order of milliseconds. We have also investigated pathways for the melting transition at temperatures T ≈ 200 K. We find that the barrier for solid-liquid interconversions never exceeds 2kBT measured from the liquid side. Such transitions between liquid and solid do not involve the passage over an energetic barrier; instead, the stabilization of the liquid phase is the result of a cancellation between energetic and entropic contributions. © 2001 American Chemical Society.  |l eng 
593 |a Unidad Actividad Química, Comisión Nacional de Energia Atómica, Avenida Libertador 8250, 1429 Capital Federal, Argentina 
593 |a Departamento de Química Inorgánica, Analítica y Química-Física e INQUIMAE, Pabellón II, 1428, Capital Federal, Argentina 
593 |a Department of Chemistry, University of Rochester, Rochester, NY 14627, United States 
593 |a Department of Chemistry, Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, CA 94720, United States 
690 1 0 |a MELTING TRANSITIONS 
690 1 0 |a ENTROPY 
690 1 0 |a HYDROGEN BONDS 
690 1 0 |a MELTING 
690 1 0 |a MOLECULES 
690 1 0 |a PROTONS 
690 1 0 |a REACTION KINETICS 
690 1 0 |a THERMAL EFFECTS 
690 1 0 |a WATER 
690 1 0 |a ISOMERIZATION 
700 1 |a Rodriguez, J. 
700 1 |a Dellago, C. 
700 1 |a Chandler, D. 
773 0 |d 2001  |g v. 105  |h pp. 2646-2651  |k n. 12  |p J. Phys. Chem. A  |x 10895639  |t Journal of Physical Chemistry A 
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