The electron-ion dynamics of hydroperoxyl radical in intense femtosecond laser pulses is studied by using time-dependent density functional theory combined with molecular dynamics approach. We calculate the optimized structure, the ionization energy, and the optical absorption strength. The results are in good agreement with experiments. The irradiation dynamics of HO2 including the ionization, the dipole moment, the bond lengths, the kinetic energies, and the level depletion is explored by varying the laser frequency. Computational results indicate that the excitation behaviors are distinct due to different frequencies. Furthermore, the angular dependence of the total ionization and the orbital ionization yields of HO2 are explored. The calculated result predicts a maximum around [Formula: see text] and [Formula: see text] for the total ionization and the angular dependence of the total ionization reflects the symmetry of the HOMO.

中文翻译：

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强飞秒激光脉冲下氢过氧自由基的电子离子动力学

采用时变密度泛函理论结合分子动力学方法研究了强飞秒激光脉冲中氢过氧自由基的电子-离子动力学。我们计算优化的结构、电离能和光吸收强度。结果与实验吻合较好。H2O的辐照动力学2通过改变激光频率来探索电离、偶极矩、键长、动能和能级耗尽。计算结果表明，由于频率不同，激发行为是不同的。此外，总电离的角度依赖性和 H2O 的轨道电离产率2被探索。计算结果预测总电离在 [公式：见正文] 和 [公式：见正文] 附近的最大值，并且总电离的角度依赖性反映了 HOMO 的对称性。