Influence of electronic excitations on the thermodynamics of small carbon clusters: the example of C-3(+)

摘要

We illustrate the influence of the thermalization of electrons on the linear-cyclic isomerization of small carbon clusters by model Monte Carlo calculations of C-3(+) at 3500 K. It is shown that the inclusion of the electronic degrees of freedom, in such systems with several low-lying excited states, can significantly change the relative isomer populations and energy distributions, as compared with equivalent electronic ground-state simulations.