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 Title: ELECTRONIC AND VIBRATIONAL STRUCTURE OF BUCKY BOWL Author(s): Baba, Masaaki Contributor(s): Lee, Yuan-Pern ; Sundararajan, Pavithraa ; Tsuge, Masashi ; Sakurai, Hidehiro ; Misono, Masatoshi ; Kanaoka, Ayumi Subject(s): Electronic structure, potential energy surfaces Abstract: Bucky bowl is the molecule of nonplanar polycyclic aromatic hydrocarbons. We analyzed the vibronic sructure in the S$_1$ $\leftarrow$ S$_0$ fluorescence excitation spectra of jet-cooled sumanene and corannulene. The spectrum is congested with a large number of vibronic bands, which are mostly assigned to out-of-plane vibrational modes. The S$_1$ state of corannulene is identified to $^1$E$_2$ by the normal mode analysis, which is consistent with the result of SAC-CI calculation. The excitation energy of $^1$A$_2$ state was lower than that of the $^1$E$_2$ state by the TD-DFT method. The isolated corannulene molecule is considered to be a normal pentagon with considerable out-of-plane distortion ($C_{5v}$). We observed the IR spectrum of corannulene in solid $para$-H$_2$, which also indicates that the moelcule has a structure with five-fold symmetry in the S$_0$ state. We found the IR bands originated from protonated corannulene molecules, which are produced by the chemical reaction with a proton. \\[-1mm] \begin{flushleft} [1] P. Sundararajan, M. Tsuge, M. Baba, and Y.-P. Lee, ACS Earth Space Chem. {\bf 2}, 1001 (2018) \\[1mm] [2] S. Kunishige, M. Baba, H. Sakurai, et al., J. Chem. Phys. {\bf 139}, 044313 (2013) \end{flushleft} Issue Date: 2019-06-19 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/104574 DOI: 10.15278/isms.2019.WD07 Rights Information: Copyright 2019 Masaaki Baba Date Available in IDEALS: 2019-07-152020-01-25
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