ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Based on the completely optimized S0, S1, and S2 molecular geometries of azulene, the vibronic structure of the S1 ← S0 absorption as well as of the S1 → S0, S2 → S1, and S2 → S0 fluorescences is investigated theoretically within the adiabatic approximation. By means of theory-experiment comparisons, the influence of non-Condon terms and of the Dushinsky effect on the vibronic structure of azulene spectral behavior is discussed. Typical for the S1 ← S0 absorption and the S1 → S0 fluorescence are vibronic transition moment contributions of Condon type, whereas the interpretation of azulene S2 → S1 and S2 → S0 fluorescences is successful only within the scope of the Herzberg-Teller approach by taking into account vibronic coupling terms and, additionally, the Dushinsky effect in the latter case. An analysis of the relevant vibrational modes is given.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560380104
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