Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters Cn(n=3～6)(Ⅰ)

Abstract

Abstract: Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C₃, C₄, C₅ and C₆ 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 RRKMtheory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.

Key words: RRKM theory, Rate constant, Dissociation, C n clusters( n=36)

CLC Number:

O643

TrendMD:

WANG Hai-Yan, ZHANG Qiang, CHEN Hong, HUANG Rong-Bin, ZHENG Lan-Sun . Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=3～6)(Ⅰ)[J]. Chem. J. Chinese Universities, 2001, 22(4): 607.

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Theoretical Calculation of RRKM Microcanonical Dissociation Rate Constant of Small Linear Carbon Clusters C_n(n=3～6)(Ⅰ)

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