Two-body fragmentation of OCS3 : an ab initio molecular dynamics simulation study
Two-body fragmentation of OCS3 : an ab initio molecular dynamics simulation study
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OCS3 的二体破碎：从头算分子动力学模拟研究
DOI：
10.1088/1361-6455/aaecfe
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Xiangjun Chen
中科院分区：
文献类型：
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作者：
Hongjiang Yang;Hongjiang Yang;Maomao Gong;Wenxiu Dong;Zhenjie Shen;Enliang Wang;Xiangjun Chen
采用原子心密度矩阵传播方法，通过从头算分子动力学（MD）模拟，研究了OCS 3+基态的离解机制。计算结果表明，72%的分子通过OCS 3+→ CO++ S2+的二体通道解离，其余分子未解离.通过数值模拟得到了该两体解离通道的动能释放分布，并与实验结果进行了比较。结果表明，该两体通道的前体离子主要是基态OCS 3+离子.此外，分子动力学模拟使我们能够详细了解分子键断裂的超快演化在非常早期的阶段，结果表明，C-S键断裂在约60 fs。
A dissociation mechanism for the ground state of OCS 3+ has been explored by ab initio molecular dynamics (MD) simulations employing an atom-centered density matrix propagation method. In total, 1500 trajectories have been simulated and the result shows that about 72% dissociate through the two-body channel OCS 3+→ CO++ S 2+, while the rest remain undissociated. The kinetic energy release distribution for this two-body dissociation channel is deduced from the simulation and compared with the experimental result for the same channel. Good agreement has been achieved, indicating that the precursor of this two-body channel is mainly the ground-state OCS 3+ ion. Furthermore, the MD simulation allows us detailed insight into the ultrafast evolution of the molecular bond breakage at a very early stage and the result shows that the C–S bond breaks at about 60 fs.