Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Ergebnis 2 von 13

Details

Autor(en) / Beteiligte
Titel
Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations
Ist Teil von
  • The journal of physical chemistry letters, 2021-07, Vol.12 (29), p.6901-6906
Ort / Verlag
American Chemical Society
Erscheinungsjahr
2021
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
  • 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.
Sprache
Englisch
Identifikatoren
ISSN: 1948-7185
eISSN: 1948-7185
DOI: 10.1021/acs.jpclett.1c01848
Titel-ID: cdi_proquest_miscellaneous_2553523270

Weiterführende Literatur

Empfehlungen zum selben Thema automatisch vorgeschlagen von bX