Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study.
Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study.
复制标题
氨基吡啶二聚体的电离动力学：直接从头算分子动力学 (MD) 研究。
DOI：
--
复制
发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Takahiro Fukuzumi
中科院分区：
文献类型：
--
作者：
H. Tachikawa;Takahiro Fukuzumi
用直接从头算分子动力学方法研究了氨基吡啶二聚体（AP）（2）的电离动力学。发现（AP）（2）垂直电离后的反应过程由三个步骤组成：二聚体接近、质子转移和能量弛豫。这些过程的时间尺度分别为50-100、10-20和200 fs。二聚体方法的时间尺度取决于AP（+）和AP之间的初始分离。电离后，AP逐渐接近电离AP（+）。AP（+）的质子在最近的分子间距离处转移到AP，而势能根据质子转移而迅速下降。二聚体阳离子的能量弛豫明显快于单体阳离子。根据理论结果讨论了（AP）（2）的电离动力学机制。
The ionization dynamics of an aminopyridine dimer (AP)(2) has been investigated by means of the direct ab initio molecular dynamics (MD) method. It was found that the reaction process was composed of three steps after the vertical ionization of (AP)(2): dimer approach, proton transfer and energy relaxation. The timescales of these processes were 50-100, 10-20, and 200 fs, respectively. The timescale of the dimer approach was dependent on the initial separation between AP(+) and AP. After the ionization, AP approached gradually the ionized AP(+). The proton of AP(+) was transferred to AP at the nearest intermolecular distance, while the potential energy was quickly dropped according to the proton transfer. The energy relaxation of the dimer cation was significantly faster than that of the monomer cation. The mechanism of ionization dynamics of (AP)(2) was discussed on the basis of the theoretical results.
影响因子：
3.4
作者：
W. Nelson;E. Sagstuen;E. Hole;D. Close
通讯作者：
W. Nelson;E. Sagstuen;E. Hole;D. Close