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将优化控制理论和多组态含时Hartree(MCTDH)方法相结合,建立了适合于MCTDH方法的计算具有平面结构的PTCDA分子的多自由度振动量子模型,研究了在PTCDA分子激发后从分子激发态回落至分子基态的动力学过程.在理论上分析了约化目标态产生率与激发脉冲、分子的演变时间及优化场的有效能量之间的关系,对分子在各个振动坐标下波函数的振动分布做了分析与比较.研究发现,增加分子的回落演变时间在提高目标态产生率的同时可以使优化激光控制场的强度降低,这为实验上用低能量激光最大程度地实现目标态提供了有效手段.
A multi-degree-of-freedom vibrational quantum model of PTCDA molecule with planar structure suitable for MCTDH method is established by combining the optimal control theory with the multi-configuration Hartree (MCTDH) method. The effects of molecular excitation State to the ground state kinetic process.Analyzed the relationship between the generation rate of reduced target state and the excitation pulse, the evolution time of molecules and the optimization of the effective energy field, the molecular vibrational coordinates of the wave function The vibrational distribution is analyzed and compared.It is found that increasing the molecular evolution time can decrease the intensity of the optimized laser control field while increasing the generation rate of the target state.This is the reason for experimentally using the low energy laser to achieve the target state to the maximum extent Effective means.