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结合MCTDH方法和优化控制理论,以具有三个电子能级,三个振动自由度的吡嗪分子为例,模拟了优化飞秒激光作用下的量子分子动力学过程.在对多维两能级系统的优化控制模拟的基础上,以三能级中的两个激发态为目标态,考虑了不同的目标态对多维系统量子动力学过程的影响.
Combined with the MCTDH method and the optimal control theory, the quantum molecular dynamics process under the optimized femtosecond laser was simulated with pyrazine molecules with three electron levels and three vibrational degrees of freedom as an example. In the multi-dimensional two-level system Based on the optimal control simulation, the two excited states in the three levels are considered as the target states, and the influence of different target states on the quantum dynamics of the multi-dimensional system is considered.