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	Calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)
	Wang, HY ; Wang HY(王海燕) ; Huang, RB ; Huang RB(黄荣彬) ; Chen, H ; Chen H(陈宏) ; Zhang, Q ; Zhang Q(张强) ; Zheng, LS ; Zheng LS(郑兰荪)
	2001
关键词	RRKM theory rate constant dissociation C-n (n=7 similar to 10)
英文摘要	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.
语种	中文
出版者	HIGHER EDUCATION PRESS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/12596]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, HY,Wang HY,Huang, RB,et al. Calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)[J],2001.
APA	Wang, HY.,王海燕.,Huang, RB.,黄荣彬.,Chen, H.,...&郑兰荪.(2001).Calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)..
MLA	Wang, HY,et al."Calculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)".(2001).

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