Resonant states in cyanogen NCCN
Resonant states in cyanogen NCCN
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氰的共振态 NCCN
DOI：
10.1039/d0cp03333b
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发表时间：
2020
影响因子：
3.3
通讯作者：
Fedor, Juraj
中科院分区：
文献类型：
--
作者：
Nag, Pamir;Čurík, Roman;Tarana, Michal;Polášek, Miroslav;Ehara, Masahiro;Sommerfeld, Thomas;Fedor, Juraj
在实验和理论相结合的研究中，我们探测氰的瞬态阴离子态（共振）。在实验上，我们利用电子能量损失谱，揭示了共振位置通过监测振动非弹性电子散射的激发函数。在光谱中可以看到四个共振，分别位于0.36 eV、4.1、5.3和7.3 eV附近。在理论上，我们利用正则化解析延拓方法研究了共振态。对于低激发态，计算结果与实验符合得很好，但是对于高激发态，计算方法变得不稳定。最低的形状共振（2 u）是独立探索的复杂的吸附电位方法。在实验中，这种共振表现为明显的回飞棒结构。我们表明，天真的图片，观看NCCN作为一个pseudodihalogen和重点只在CC拉伸是无效的。
In a combined experimental and theoretical study we probe the transient anion states (resonances) in cyanogen. Experimentally, we utilize electron energy loss spectroscopy which reveals the resonance positions by monitoring the excitation functions for vibrationally inelastic electron scattering. Four resonances are visible in the spectra, centered around 0.36 eV, 4.1, 5.3 and 7.3 eV. Theoretically, we explore the resonant states by using the regularized analytical continuation method. A very good agreement with the experiment is obtained for low-lying resonances, however, the computational method becomes unstable for higher-lying states. The lowest shape resonance (2Πu) is independently explored by the complex adsorbing potential method. In the experiment, this resonance is manifested by a pronounced boomerang structure. We show that the naive picture of viewing NCCN as a pseudodihalogen and focusing only on the CC stretch is invalid.