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首页> 外文期刊>The Journal of Chemical Physics >Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum: A theoretical study
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Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum: A theoretical study

机译：通过其红外发射光谱探测气相多环芳烃的自旋多重性：理论研究

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摘要

The anharmonic infrared emission spectrum following an optical excitation has been calculated for a variety of polycyclic aromatic hydrocarbon molecules in their ground singlet electronic state or in their triplet state. The computational protocol relies on second-order perturbation theory and involves a quartic vibrational Hamiltonian, the vibrational quantum numbers being sampled according to a Monte Carlo procedure. In the case of neutral naphthalene, the IR spectrum obtained in the (ground) singlet state differs significantly from the spectrum in the triplet state, especially for out-of-plane CH bending modes. Although not as prominent, spectral differences in larger molecules are still observable.
机译：对于处于其单线态电子态或三线态的多种多环芳烃分子，已经计算了光激发后的非谐红外发射光谱。该计算协议依赖于二阶微扰理论，涉及四次振动哈密顿量，振动量子数是根据蒙特卡洛程序进行采样的。在中性萘的情况下，在（基态）单重态下获得的IR光谱与在三重态下获得的红外光谱显着不同，尤其是对于面外CH弯曲模式。尽管不那么突出，但仍然可以观察到较大分子的光谱差异。

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