화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.1, 256-264, 2003
Statistical evaporation of rotating clusters. I. Kinetic energy released
Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical expressions are given for a radial interaction potential with the form -C/r(p). The vibrational densities of states are calculated using Monte Carlo simulations, and the average radial potential at finite temperature is obtained using a recent extension of the multiple range random-walk algorithm. These ideas are tested on simple argon clusters modeled with the Lennard-Jones interaction potential, at several excitation energies and angular momenta of the parent cluster. Our results show that PST successfully reproduces the simulation data, not only the average KER but its probability distribution, for dissociations from LJ(14), for which the product cluster can effectively be considered as spherical. Even for dissociations from the nonspherical LJ(8), simulation results remain very close to the predictions of the statistical theory. (C) 2003 American Institute of Physics.