论文部分内容阅读
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 ,这些小碳簇的解离主要表现为均裂方式
Study on the dissociation channels and their kinetics of small carbon clusters by ab initio method. Optimize the structures of linear C3, C4, C5, C6 and transition states with MP2 / 6-3 1 G * precision and analyze their vibration On this basis, the energy barrier of each dissociation channel was calculated, and the micro-regular dissociation rate of each channel was estimated according to the RRKM theory.The calculated results show that the dissociation of these small carbon clusters is mainly characterized by homogenization