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首页> 外文期刊>The Journal of Chemical Physics >Molecular dynamics of pyrazine after excitation to the S_2 electronic state using a realistic 24-mode model Hamiltonian
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Molecular dynamics of pyrazine after excitation to the S_2 electronic state using a realistic 24-mode model Hamiltonian

机译：使用现实的24模式模型哈密顿量激发到S_2电子态后吡嗪的分子动力学

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摘要

The molecular dynamics of pyrazine after excitation to the S_2 electronic state is investigated using the S_2 absorption spectrum as a benchmark. We first present a realistic model Hamiltonian including all 24 vibrational modes of the pyrazine molecule. Using this model, we determined the potential energy surfaces of the lowest two excited states, S_1 and S_2, which are strongly coupled to each other. We then treated the nuclear motion of all 24 vibrational modes using the multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation method. This method obtains results of good accuracy with acceptable computational effort for such a large system. The calculated spectrum is in good agreement with the experimental one. Furthermore, our results shed light on the role of the 20 modes which are only weakly coupled to the system, and demonstrate that essential physical features, such as symmetries, have to be considered when one wants to treat the molecular dynamics of pyrazine realistically.
机译：以S_2吸收光谱为基准，研究了吡嗪激发到S_2电子态后的分子动力学。我们首先提出一个现实模型哈密顿量，包括吡嗪分子的所有24种振动模式。使用该模型，我们确定了彼此强烈耦合的最低两个激发态S_1和S_2的势能面。然后，我们使用多配置时变哈特里（MCTDH）波包传播方法处理了所有24种振动模式的核运动。对于这样的大型系统，此方法以可接受的计算工作量获得了精度很高的结果。计算出的光谱与实验光谱非常吻合。此外，我们的结果揭示了仅与系统弱耦合的20种模式的作用，并表明当人们想要切实地处理吡嗪的分子动力学时，必须考虑基本的物理特征（例如对称性）。

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