Journal
CHEMPHYSCHEM
Volume 12, Issue 17, Pages 3392-3403Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201100500
Keywords
ab initio calculations; density functional calculations; laser spectroscopy; nonlinear optics; spectroscopic methods
Funding
- National Nature Science Foundation of China [21003085]
- Independent Innovation Foundation of Shandong University [2009HW002]
- Swedish Research Council (VR)
- Norwegian Supercomputing Program
- Research Council of Norway [179568, 191251]
- network Village
- Italian IIT
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A theoretical study of a dioxaborine heterocyclic compound in solution provides a case study for an analysis of the effects induced by the so-called HerzbergTeller (HT) vibronic coupling on the one- (OPA) and two-photon absorption (TPA) spectra. For TPA, the HT vibronic coupling induces differences in the shapes of the absorption band. The study highlights the importance of vibronic coupling as a potentially important mechanism in absorption spectroscopy, able to explain differences in the OPA/TPA spectra.
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