飞秒laser脉冲中乙烯的DFT研究
DFT studies of ethylene in femtosecond laser pulses
摘要：
利用含时密度泛函理论，应用于价电子，非线性耦合到离子的分子动力学，我们研究了乙烯受到激光场的诱导动力学。我们证明了这种方法的可靠质量相比，原子和分子性质的实验数据。离子运动的电离的影响进行了讨论，同时处理电子和离子的自由度的重要性。我们探索的各种激励方案的乙烯作为激光参数的函数。我们发现，库仑碎裂敏感地依赖于激光频率。高强度的激光能引起乙烯的蛮力库仑爆炸，脉冲长度对乙烯的激发动力学有影响。
英文摘要：
Using time-dependent density functional theory, applied to valence electrons, coupled non-adiabatically to molecular dynamics of the ions, we study the induced dynamics of ethylene subjected to the laser field. We demonstrate the reliable quality of such an approach in comparison to the experimental data on atomic and molecular properties. The impact of ionic motion on the ionization is discussed showing the importance of dealing with electronic and ionic degrees of freedom simultaneously. We explore the various excitation scenarios of ethylene as a function of the laser parameters. We find that the Coulomb fragmentation depends sensitively on the laser frequency. The high laser intensity can cause brute-force Coulomb explosion and the laser pulse length actually has influence on the excitation dynamics of ethylene.
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