Isomerization and dissociation of small (CH3CN)n molecular clusters: a computational study
Laboratoire de Photophysique Moléculaire (Laboratoire associé à l'université Paris-Sud.) , CNRS, bâtiment 210, Université de Paris-Sud, 91405 Orsay Cedex, France
Corresponding author: a email@example.com
Revised: 5 February 2003
Published online: 29 April 2003
The isomerization and evaporation processes in the neutral homogeneous (CH3CN)n molecular clusters () have been investigated using classical molecular dynamics simulations. The evaporation rate constants and the kinetic energy release in the dissociation have been analysed as a function of the cluster size and as a function of the internal energy in the parent cluster. The competition between monomer and dimer ejections has been also carefully studied. All the dynamical properties in these dissociative processes have been discussed in relation to the static properties of the clusters involved in the dissociation and also in relation to the solid-liquid like transition which appears in these homogeneous molecular clusters.
PACS: 36.40.Ei – Phase transitions in clusters / 36.40.Qv – Stability and fragmentation of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003