【摘要】 用从头算法研究直链小碳簇 C7,C8,C9和 C10 的解离通道及其动力学 .在 MP2 /6-31 G* 精度上优化了这些碳簇及其过渡态的结构 ,并对它们进行了振动分析 .计算了各解离通道的活化能 ,并根据 RRKM理论估算了各个通道的微正则解离速率 ,计算结果说明它们的主要解离通道为裂解 C3碎片的方式 ,这与实验所观察到的小碳簇的解离方式完全一致更多还原

【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.更多还原