Ab-initio Classical Trajectory Study the Dissociation of ClN3: the Pathway Lead to Cyclic-N3
Chemical physics letters(2018)
摘要
The dissociation dynamics of ClN3 have been studied by ab-initio classical trajectory and static potential energy surface calculations. The energies and structures of molecular isomers and transition states are obtained from optimization. Three isomers and five transition states of ClN3 are identified, and it is confirmed that the cyclic-N-3 can be generated directly dissociation from one of isomers and from bending linear-N-3 after dissociation. The classical trajectories simulations provide the ultrafast formation dynamics of cyclic-N-3 during the dissociation, and the calculation of dissociation dynamics of ClN3 provides us a new insight on the pathway of formation cyclic-N-3 from molecules.
更多查看译文
关键词
Molecular dissociation,Cyclic-N-3,Ultrafast dynamics,BOMD
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要