Dynamical aspects of isomerization and melting transitions in [H2O]8
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...
Guardado en:
| Publicado: |
2001
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v105_n12_p2646_Laria http://hdl.handle.net/20.500.12110/paper_10895639_v105_n12_p2646_Laria |
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