Eur. Phys. J. D 23, 375-383 (2003)
https://doi.org/10.1140/epjd/e2003-00091-y

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 pascal.parneix@ppm.u-psud.fr

Received: 19 November 2002
Revised: 5 February 2003
Published online: 29 April 2003

Abstract

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.