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A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
Open accessAbstract
We present a multimode vibrational analysis of the gas-phase ultraviolet photoelectron spectra of the first ionization in anthracene, tetracene, and pentacene, using electron-vibration constants computed at the density functional theory level. The first ionization of each molecule exhibits a high-frequency vibronic structure; it is shown that this regularly spaced feature is actually the consequence of the collective action of several vibrational modes rather than the result of the interaction with a single mode. We interpret this feature in terms of the missing mode effect. We also discuss the vibronic coupling constants and relaxation energies obtained from the fit of the photoelectron spectra with the linear vibronic model.
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A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Charge Transport in Organic Semiconductors
Coropceanu, V., Cornil, J., da Silva Filho, D. A., Olivier, Y., Silbey, R., & Brédas, J.-L. (2007) · Chemical Reviews · doi:10.1021/cr050140x · Cited by 4,607
Self-citationDelgado, M. C. R., Kim, E.-G., Filho, D. A. D. S., & Bredas, J.-L. (2010) · Journal of the American Chemical Society · doi:10.1021/ja908173x · Cited by 356
Metadata
- Authors
- Malagoli, M., Coropceanu, V., da Silva Filho, D. A., & Brédas, J. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-04-05
- Volume
- 120
- Issue
- 16
- Pages
- 7490-7496
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2002638064
- Cited by
- 174
- References
- 1
- FWCI
- 4.10
- Type
- journal article
- Language
- en
- Open access
- bronze
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- CoChat. (2026). Citation check: A multimode analysis of the gas-phase photoelectron spectra in oligoacenes. https://app.cochat.ai/papers/10.1063/1.1687675
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- Malagoli, M., Coropceanu, V., da Silva Filho, D. A., & Brédas, J. L. (2004). A multimode analysis of the gas-phase photoelectron spectra in oligoacenes. The Journal of Chemical Physics. https://doi.org/10.1063/1.1687675
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