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Keywords:

  • ab initio calculations;
  • density functional calculations;
  • laser spectroscopy;
  • nonlinear optics;
  • spectroscopic methods

Abstract

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 Herzberg–Teller (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.