Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters Cn(n=7～10)(Ⅱ)

Abstract

Abstract: Ab initio calculation has been applied to calculating the dissociated pathways of small carbon clusters. Linear C₇, C₈, C₉ and C₁₀ 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 RRKMtheory. The calculation resultshows that the small carbon clusters tend to lose a C₃ 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.

Key words: RRKM theory, Rate constant, Dissociation, C_n(n =710)

CLC Number:

O643

TrendMD:

WANG Hai-Yan, HUANG Rong-Bin, CHEN Hong, ZHANG Qiang, ZHENG Lan-Sun  . Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=7～10)(Ⅱ)[J]. Chem. J. Chinese Universities, 2001, 22(7): 1181.

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Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=7～10)(Ⅱ)

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