直链小碳簇C_n(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 C_n(n=3~6)(Ⅰ)

作　　者：王海燕[1] 张强[1] 陈宏[1] 黄荣彬[1] 郑兰荪[1] 

机构地区：[1]厦门大学化学系固体表面物理化学国家重点实验室,厦门361005

出　　处：《高等学校化学学报》2001年第4期607-609,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金! (批准号 :2 9773 0 40 ;2 9890 2 10 )资助

摘　　要：用从头计算法研究小碳簇的解离通道及其动力学 .以 MP2 /6-3 1 G* 精度优化直链 C3 ,C4 ,C5,C6及其过渡态的结构 ,并对它们进行振动分析 .在此基础上计算了各解离通道的能垒 ,并根据 RRKM理论估算各个通道的微正则解离速率 .计算结果表明 。Ab initio calculation has been applied to calculate the dissociated pathways of small carbon clusters. Linear C 3, C 4, C 5 and C 6 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 直链小碳原子簇 动力学 从头算 

分 类 号：O643.1[理学—物理化学] O641.121[理学—化学]