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 Title: ASSIGNING THE COMPLICATED DISPERSED FLUORESCENCE SPECTRUM OF PhCCCN Author(s): Thorpe, James H. Contributor(s): Stanton, John F.; Zwier, Timothy S.; Jawad, Khadija M. Subject(s): Theory and Computation Abstract: The dispersed fluorescence spectrum from the $S_1$ origin of PhCCCN is reported. This molecule, which consists of a cyanoacetylene chain fused to an aromatic phenyl ring, is a potential candidate for astronomical detection. The high resolution spectrum was obtained under jet-cooled, gas-phase conditions with a rotational temperature of roughly 2 K, and appears to encode rich information about the vibronic coupling in this species. The experimentally observed peaks are assigned to emissions from the $S_1$ ($\tilde{A}\text{ }^1B_2$) origin to $a_1$ vibrational levels of the ground state, which are dipole allowed and governed by FC factors, and to $b_2$ vibrational levels of the ground state, made possible by vibronic interactions between $S_1$ and $S_2$ ($\tilde{B}\text{ }^1A_1$) states. The $S_0$ vibrational structure features a combined Fermi and Darling-Denison resonance near $950$ \wn, which is accurately reproduced by diagonalization of an effective Hamiltonian containing the three $a_1$ states involved. A KDC Hamiltonian is employed to treat the vibronic $b_2$ features. Issue Date: 22-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107672 Date Available in IDEALS: 2020-06-26
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