The ab initio molecular dynamics (MD) simulations using an atom-centered density matrix propagation method are carried out in the first time to investigate the dissociative electron attachment (DEA) processes of adenine and its tautomer in the gas phase. Since the incoming electron are captured on the lowest π∗ anti-bond orbital, which is led to the different N–H bond, the C–H bond and the C–N bond are broken. The dominant anion observed in DEA dissociation process is the closed-shell dehydrogenated anion (Ade − H)−. The additional anions (Ade − NH2)− and (Ade − 2H)− are also obtained in ADMP simulation. The results are well consistent with the previous DEA experimental results. Thus, the ADMP method is used to gain a more intuitive and better understanding of the necessary dissociation process in the DEA experiment.

首次进行了以原子为中心的密度矩阵传播方法进行的从头算分子动力学（MD）模拟，以研究腺嘌呤及其互变异构体在气相中的离解电子附着（DEA）过程。由于进入的电子被捕获在最低的π*反键轨道上，这导致了不同的N–H键，因此C–H键和C–N键被破坏了。在DEA解离过程中观察到的主要阴离子是闭壳脱氢阴离子（Ade-H）-。额外的阴离子（Ade-NH 2）-和（Ade-2H）-也可以在ADMP仿真中获得。结果与先前的DEA实验结果非常吻合。因此，使用ADMP方法可以更直观和更好地了解DEA实验中必要的解离过程。