高等学校化学学报2001，Vol.22Issue(4)：607-609,3.
直链小碳簇Cn(n=3～6)微正则解离速率常数的RRKM理论计算(Ⅰ)
Theoretical Calculation of RRKM Microcanonical Dissociation
Rate Constant of Small Linear Carbon Clusters Cn(n=3～6)(Ⅰ)
王海燕 1张强 1陈宏 1黄荣彬 1郑兰荪1
作者信息
摘要
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 RRKM theory, and the result shows that the small carbon clusters tend to dissociate to the fragments with closer sizes.关键词
RRKM理论/速率常数/解离/Cn(n=3～6)分类
化学化工引用本文复制引用
王海燕,张强,陈宏,黄荣彬,郑兰荪..直链小碳簇Cn(n=3～6)微正则解离速率常数的RRKM理论计算(Ⅰ)[J].高等学校化学学报,2001,22(4):607-609,3.
