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Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations

Bosse, L; Mant, BP; Schleier, D; Gerlach, M; Fischer, I; Krueger, A; Hemberger, P; (2021) Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations. Journal of Physical Chemistry Letters , 12 (29) pp. 6901-6906. 10.1021/acs.jpclett.1c01848. Green open access

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Abstract

The C4H4 isomer cyclobutadiene (CBD) is the prime model for antiaromaticity and thus a molecule of considerable interest in chemistry. Because it is highly reactive, it can only be studied under isolated conditions. Its electronic structure is characterized by a pseudo-Jahn–Teller effect in the neutral and a E ⊗ β Jahn–Teller effect in the cation. As a result, recording photoelectron spectra as well as describing them theoretically has been challenging. Here we present the photoion mass-selected threshold photoelectron spectrum of cyclobutadiene together with a simulation based on time-dependent wavepacket dynamics that includes vibronic coupling in the ion, taking into account eight vibrational modes in the cation. Excellent agreement between theory and experiment is found, and the ionization energy is revised to 8.06 ± 0.02 eV.

Type: Article
Title: Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpclett.1c01848
Publisher version: https://doi.org/10.1021/acs.jpclett.1c01848
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10132081
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