Vertical transition energies vs. absorption maxima: illustration with the UV absorption spectrum of ethylene
We revisit the validity of making a direct comparison between measured absorption maxima and computed vertical transition energies within 0.1eV to calibrate an excited-state level of theory. This is illustrated on the UV absorption spectrum of ethylene for which the usual experimental values of 7.66...
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| Hauptverfasser: | , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2014
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| In: |
Spectrochimica acta. A, Molecular and biomolecular spectroscopy
Year: 2013, Jahrgang: 119, Pages: 52-58 |
| ISSN: | 1873-3557 |
| DOI: | 10.1016/j.saa.2013.04.078 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.saa.2013.04.078 Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S1386142513004186 
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| Verfasserangaben: | Benjamin Lasorne, Joaquim Jornet-Somoza, Hans-Dieter Meyer, David Lauvergnat, Michael A. Robb, Fabien Gatti |
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| 520 | |a We revisit the validity of making a direct comparison between measured absorption maxima and computed vertical transition energies within 0.1eV to calibrate an excited-state level of theory. This is illustrated on the UV absorption spectrum of ethylene for which the usual experimental values of 7.66eV (V←N) and 7.11eV (R(3s)←N) cannot be compared directly to the results of electronic structure calculations for two very different reasons. After validation of our level of theory against experimental data, a new experimental reference of 7.28eV is suggested for benchmarking the Rydberg state, and the often-cited average transition energy (7.80eV) is confirmed as a safer estimate for the valence state. | ||
| 534 | |c 2013 | ||
| 650 | 4 | |a Absorption maximum | |
| 650 | 4 | |a Ethylene | |
| 650 | 4 | |a Excited-state quantum chemistry | |
| 650 | 4 | |a Franck-Condon factors | |
| 650 | 4 | |a UV-visible spectroscopy | |
| 650 | 4 | |a Vertical transition energy | |
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