C4分子在激光场中的密度泛函理论研究

采用含时局域密度近似与分子动力学相结合的方法计算了C4分子的光学吸收谱及它在激光场中的响应。研究表明，在激光场中C4分子的诱导偶极矩与电离之间有着直接的联系，最外层电子对电离的贡献最大。此外，通过对激光的极化方向与C4分子的激发的关系的研究表明，x方向的激光场唯一的激发起C4分子x方向的偶极矩，电离增强而且离子的振动增强。

Laser excitation and ionic motion of C4

In the framework of Time Dependent Local Density Approximation the optical response of C4 in the linear domain and the numerical simulation of femtosecond laser induced dynamics of C4 in the non linear domain is explored respectively. A strong correlation between induced electronic dipole oscillations and electron emission is observed. The level depletion shows that the electron emission mainly comes from the least bound state. We look in particular at the influence of the direction of the laser polarization on the excitation of C4. It is found that when the laser polarization is along the x-axis, there is only the oscillation of . The ionization is suppressed when the laser polarization is along the y-axis. Furthermore, it is found that the C-C bonds oscillate stronger in the case.