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Quantum-Induced Symmetry-Breaking in the Deuterated Dihydroanthracenyl Radical

preprint
submitted on 14.05.2019 and posted on 15.05.2019 by Olha Krechkivska, Callan Wilcox, Klaas Nauta, Scott Kable, Timothy Schmidt
The hydrogen-atom adduct with anthracene, 9-dihydroanthracenyl radical (C14H11), and its deuterated analogue, have been identified by laser spectroscopy coupled to time-of-flight mass spectrometry, supported by time-dependent density functional theory calculations. The electronic spectrum of 9-dihydroanthracenyl radical exhibits an origin band at 19115 cm-1 and its ionization energy was determined to be 6.346(1) eV. The spectra reveal a low-frequency vibrational progression corresponding to a mode described by a butterfly-inversion. In the deuterated analogue, a zero-point-energy imbalance along this coordinate is found to lead to a doubling of the observed spectral lines in the progression. This is attributed to quantum-induced symmetry breaking as previously observed in isotopologues of CH5+.

Funding

CE170100026

ARC Centre of Excellence in Exciton Science

Australian Research Council

Find out more...

DP190103151

History

Email Address of Submitting Author

timothy.schmidt@unsw.edu.au

Institution

UNSW Sydney

Country

Australia

ORCID For Submitting Author

0000-0001-6691-1438

Declaration of Conflict of Interest

None

Version Notes

Submitted.

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