Theoretical calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n(n=3 similar to 6)(I)
- 化学化工－已发表论文 
Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C-3, C-4, C-5 and C-6 and their transition states were optimized at MP2/6-31G* level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, the energy barriers of the clusters were computed and their microcanonical decomposition 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.