4.8 Article

Electronic Transitions Responsible for C60+ Diffuse Interstellar Bands

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JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 1, 页码 115-120

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AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b03534

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  1. National Science Foundation through a CAREER Award [CHE-1654547]

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Diffuse interstellar bands (DIBs) are puzzling absorption features believed to contain critical information about molecular evolution in space. Despite the fact that C-60(+) 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 C-60(+) DIBs cannot be explained by electronic transitions to the two different excited E-2(1g) states or the two spin-orbit components of the lowest E-2(1g) state, as suggested before. We argue that the strong DIBs at 9632 and 9577 angstrom correspond to the cold excitations from the non-Franck-Condon region of the ground electronic state to the two components of the lowest E-2(1g) state split by Jahn-Teller distortion. The weak DIBs at 9428 and 9365 angstrom are assigned to the first vibronic transitions involving the low-energy vibrational modes and components of the lowest E-2(1g) electronic state.

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