Calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)

Abstract

Ab initio calculation has been applied to calculating the dissociated pathways of small carbon clusters. Linear C-7, C-8, C-9 and C-10 and their transition states were optimized at MP2/6-31G* level, and their vibration frequencies were also calculated and analyzed. Based on the calculations, activation energies of the clusters were computed and their microcanoncial decomposition rates of different dissociation pathways were estimated by RRKM theory. The calculation result shows that the small carbon clusters tend to lose a C-3 fragment during dissociation. It is also the main dissociation channel observed in the dissociation experiments of carbon cluster ions with a linear or ring configuration.