Theoretical calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n(n=3 similar to 6)(I)

Ab initio calculation has been applied to calculate the dissociated pathway s of small carbon clusters. Linear C-3, C-4, C-5 and C-6 and their transiti on states were optimized at MP2/6-31G* level, and their vibration frequenci es were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposit ion rates of different dissociation pathways were estimated by RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.