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运用将含时密度泛函理论(TDDFT)和分子动力学相结合的方法,研究了C3分子线的光吸收谱以及它在强激光场中的电子和离子响应。计算结果表明,C3分子线光吸收谱可以分为两个区域,其中既包含独立的峰,又包含连续分布的峰。对C3分子线在激光场中的研究表明,在激光强度、极化方向及脉冲长度相同的情况下,当激光频率远低于共振频率时,分子的电离发生较晚而且电离较弱,分子沿激光极化方向的偶极矩与激光脉冲波包很相近,分子激发处于线性响应区;当激光频率处于共振频率范围时,C3分子线的电离增强,而且偶极矩的激发与激光脉冲波包完全不同,与分子的电离密切相关。
Using the method of combining time-dependent density functional theory (TDDFT) with molecular dynamics, the light absorption spectrum of C3 molecular line and its electron and ion response in a strong laser field were studied. The calculation results show that the light absorption spectrum of C3 molecular line can be divided into two regions, which contain both independent peaks and continuous distribution peaks. The research on the C3 molecular line in the laser field shows that when the laser intensity, polarization direction and pulse length are the same, when the laser frequency is much lower than the resonance frequency, the ionization occurs later and the ionization is weaker. The molecular edge When the laser frequency is in the resonant frequency range, the ionization of C3 molecular line is enhanced, and the dipole moment is excited by the laser pulse wave packet Completely different, closely related to the ionization of molecules.