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

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直链小碳簇C_n_n_7_10_微正则解离速率常数的RRKM理论计算_.pdf (273.3Kb)
Date
2001
Author
Wang, HY
王海燕
Huang, RB
黄荣彬
Chen, H
陈宏
Zhang, Q
张强
Zheng, LS
郑兰荪
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  • 化学化工-已发表论文 [14235]
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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.
Citation
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(7):1181-1184
URI
https://dspace.xmu.edu.cn/handle/2288/12596

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