Electronic Transitions Responsible for C 60 + Diffuse Interstellar Bands
Electronic Transitions Responsible for C 60 + Diffuse Interstellar Bands
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负责 C 60 漫射星际带的电子跃迁
DOI：
10.1021/acs.jpclett.8b03534
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Varganov, Sergey A.
中科院分区：
文献类型：
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作者：
Lykhin, Aleksandr O.;Ahmadvand, Seyedsaeid;Varganov, Sergey A.
弥漫星际带（DIB）是一种令人困惑的吸收特征，被认为包含了空间分子演化的关键信息。尽管C60+最近成为几个DIB的第一个确认的载体，但相应转变的性质尚不清楚。利用电子结构方法，我们发现这两个强的C60+ DIB不能用电子跃迁到两个不同的激发态2 E1 g或最低2 E1 g态的两个自旋轨道分量来解释。我们认为，9632和9577 Ω的强DIB对应于从基态的非Franck-Condon区到最低2 E1 g态被Jahn-Teller畸变分裂的两个分量的冷激发。在9428和9365欧姆的弱DIB被分配到第一振动跃迁，涉及最低的2 E1 g电子态的低能量振动模式和组件。
Diffuse interstellar bands (DIBs) are puzzling absorption features believed to contain critical information about molecular evolution in space. Despite the fact that C60+recently became the first confirmed carrier of several DIBs, the nature of the corresponding transitions is not understood. Using electronic structure methods, we show that the two strong C60+DIBs cannot be explained by electronic transitions to the two different excited2E1gstates or the two spin–orbit components of the lowest2E1gstate, as suggested before. We argue that the strong DIBs at 9632 and 9577 Å correspond to the cold excitations from the non-Franck–Condon region of the ground electronic state to the two components of the lowest2E1gstate split by Jahn–Teller distortion. The weak DIBs at 9428 and 9365 Å are assigned to the first vibronic transitions involving the low-energy vibrational modes and components of the lowest2E1gelectronic state.