Analysis of the S2←S0 vibronic spectrum of the ortho-cyanophenol dimer using a multimode vibronic coupling approach

The Journal of Chemical Physics
Sabine KopecH Köppel

Abstract

The S2←S0 vibronic spectrum of the ortho-cyanophenol dimer (oCP)2 is analyzed in a joint experimental and theoretical investigation. Vibronic excitation energies up to 750 cm(-1) are covered, which extends our previous analysis of the quenching of the excitonic splitting in this and related species [Kopec et al., J. Chem. Phys. 137, 184312 (2012)]. As we demonstrate, this necessitates an extension of the coupling model. Accordingly, we compute the potential energy surfaces of the ortho-cyanophenol dimer (oCP)2 along all relevant normal modes using the approximate second-order coupled cluster method RI-CC2 and extract the corresponding coupling constants using the linear and quadratic vibronic coupling scheme. These serve as the basis to calculate the vibronic spectrum. The theoretical results are found to be in good agreement with the experimental highly resolved resonant two-photon ionization spectrum. This allows to interpret key features of the excitonic and vibronic interactions in terms of nodal patterns of the underlying vibronic wave functions.

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Citations

Jan 17, 2016·The Journal of Chemical Physics·Sabine Kopec, Horst Köppel
Jan 27, 2016·Journal of the American Chemical Society·Julian AdolphsThomas Renger
Mar 18, 2016·Chemical Reviews·Maurizio Becucci, Sonia Melandri
Dec 22, 2016·The Journal of Physical Chemistry. a·Franziska A BalmerSamuel Leutwyler
Nov 13, 2015·Chemical Science·Philipp OttigerSamuel Leutwyler
Jun 28, 2019·The Journal of Physical Chemistry. a·Sugata GoswamiHorst Köppel

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