Theoretical analysis of the S2←S0 vibronic spectrum of the 2-pyridone dimer
The interplay between excitonic and vibronic coupling in hydrogen-bonded molecular dimers leads to complex spectral structures and other intriguing phenomena such as a quenching of the excitonic energy splitting. We recently extended our analysis from that of the quenching mechanism to the theoretic...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
14 January 2016
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| In: |
The journal of chemical physics
Year: 2016, Jahrgang: 144, Heft: 2, Pages: 1-14 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4939522 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.4939522 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.4939522 
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| Verfasserangaben: | Sabine Kopec and Horst Köppel |
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| 520 | |a The interplay between excitonic and vibronic coupling in hydrogen-bonded molecular dimers leads to complex spectral structures and other intriguing phenomena such as a quenching of the excitonic energy splitting. We recently extended our analysis from that of the quenching mechanism to the theoretical investigation of the complete vibronic spectrum for the ortho-cyanophenol dimer. We now apply the same approach to the vibronic spectrum of the 2-pyridone dimer and discuss the assignment of vibronic lines to gain insight into the underlying coupling mechanism. This is based on potential energy surfaces obtained at the RI-CC2/aug-cc-pVTZ level. They are used for the dynamical analysis in the framework of a multi-mode vibronic coupling approach. The theoretical results based on the quadratic vibronic coupling model are found to be in good agreement with the experimental resonant two-photon ionization spectrum. | ||
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