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

Ab initio calculation has been applied to calculating the dissociated pathw ays of small carbon clusters. Linear C-7, C-8, C-9 and C-10 and their trans ition states were optimized at MP2/6-31G* level, and their vibration freque ncies were also calculated and analyzed. Based on the calculations, activat ion energies of the clusters were computed and their microcanoncial decompo sition rates of different dissociation pathways were estimated by RRKM theo ry. The calculation result shows that the small carbon clusters tend to los e a C-3 fragment during dissociation. It is also the main dissociation chan nel observed in the dissociation experiments of carbon cluster ions with a linear or ring configuration.