The dynamics of water hexamer isomerization
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The dynamics of water hexamer isomerization was analyzed by classic molecular dynamics using TIP4P and TIP5P empirical interaction potentials. Periodic jump transitions between structural isomers occurred as the internal energy of the cluster grew. Structures prevailing over the energy intervals corresponding to the quasi-liquid and quasi-solid cluster phases were determined. The lifetimes of structural isomers were found.
KeywordsStructural Isomer Isomeric Form Cluster Temperature Classic Molecular Dynamic Initial Kinetic Energy
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