Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: a description in terms of numerical orbital functions.
Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: a description in terms of numerical orbital functions.
复制标题
强激光场中分子电子动力学的时间相关多构型理论：数值轨道函数的描述。
作者：
T. Kato;H. Kono
在针对强激光场中分子电子动力学所发展的含时多组态理论框架内，推导出了坐标表象中自旋轨道的运动方程（EOMs）。然后，我们针对双原子（或线性）分子对运动方程进行调整，以便将该理论应用于强近红外激光场中氢分子的电子动力学。给出的数值结果表明，含时数值多组态波函数能够描述强激光场中分子的相关电子运动以及电离过程。
The equations of motion (EOMs) for spin orbitals in the coordinate representation are derived within the framework of the time-dependent multiconfiguration theory developed for electronic dynamics of molecules in intense laser fields. We then tailor the EOMs for diatomic (or linear) molecules to apply the theory to the electronic dynamics of a hydrogen molecule in an intense, near-infrared laser field. Numerical results are presented to demonstrate that the time-dependent numerical multiconfiguration wave function is able to describe the correlated electron motions as well as the ionization processes of a molecule in intense laser fields.