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dc.contributor.authorWang, HY
dc.contributor.author王海燕
dc.contributor.authorHuang, RB
dc.contributor.author黄荣彬
dc.contributor.authorChen, H
dc.contributor.author陈宏
dc.contributor.authorZhang, Q
dc.contributor.author张强
dc.contributor.authorZheng, LS
dc.contributor.author郑兰荪
dc.date.accessioned2012-06-02T01:40:41Z
dc.date.available2012-06-02T01:40:41Z
dc.date.issued2001
dc.identifier.citationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(7):1181-1184zh_CN
dc.identifier.issn0251-0790
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12596
dc.description.abstractAb 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.zh_CN
dc.language.isozhzh_CN
dc.publisherHIGHER EDUCATION PRESSzh_CN
dc.subjectRRKM theoryzh_CN
dc.subjectrate constantzh_CN
dc.subjectdissociationzh_CN
dc.subjectC-n (n=7 similar to 10)zh_CN
dc.titleCalculation of RRKM microcanonical dissociation rate constant of small linear carbon clusters C-n (n=7 similar to 10) (II)zh_CN
dc.typeArticlezh_CN


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