质子化水小团簇辐照动力学机制的探索
Exploration of dynamical regimes of irradiated small protonated water clusters
摘要：
我们从理论的角度探讨了小水分子团簇，（H $_2$ O）$_n$ H $_3$ O $^+$与$n=1,2,3$，短激光脉冲的各种频率，从红外（IR）到紫外（UV）和强度（从$6\times10^{13}$ W/cm $^2$到$5\times10^{14}$ W/cm $^2$）的动力学响应。为此，我们使用含时局域密度近似的电子，耦合到分子动力学的原子核（TDLDA-MD）。局域密度近似增强的自相互作用校正（SIC），以允许正确的描述电子发射。对于IR频率，我们看到激光场与团簇中非常轻的H $^+$离子的直接耦合。共振耦合（在UV中）和/或更高的强度导致快速电离，随后发生库仑爆炸。对库仑压力的稳定性随着系统尺寸的增加而增加。激发较低的电离阶段诱导强离子振动。尽管振幅很大（通常为键长的10%），但它们保持着相当和谐的模式。
英文摘要：
We explore from a theoretical perspective the dynamical response of small water clusters, (H$_2$O)$_n$H$_3$O$^+$ with $n=1,2,3$, to a short laser pulse for various frequencies, from infrared (IR) to ultra-violet (UV) and intensities (from $6\times10^{13}$ W/cm$^2$ to $5\times10^{14}$ W/cm$^2$). To that end, we use time-dependent local-density approximation for the electrons, coupled to molecular dynamics for the atomic cores (TDLDA-MD). The local-density approximation is augmented by a self-interaction correction (SIC) to allow for a correct description of electron emission. For IR frequencies, we see a direct coupling of the laser field to the very light H$^+$ ions in the clusters. Resonant coupling (in the UV) and/or higher intensities lead to fast ionization with subsequent Coulomb explosion. The stability against Coulomb pressure increases with system size. Excitation to lower ionization stages induced strong ionic vibrations. These maintain rather harmonic pattern in spite of the sizeable amplitudes (often 10% of the bond length).
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
