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Absorption and resonance Raman spectroscopy of the 1 B u state of trans ‐1,3,5‐hexatriene including vibronic coupling
Author(s) -
Dehestani M.,
Akbari E.
Publication year - 2011
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2904
Subject(s) - vibronic coupling , excited state , vibronic spectroscopy , raman spectroscopy , chemistry , intramolecular force , resonance (particle physics) , absorption spectroscopy , spectroscopy , resonance raman spectroscopy , atomic physics , singlet state , excitation , molecular electronic transition , spectral line , molecular vibration , molecular physics , molecule , physics , quantum mechanics , stereochemistry , organic chemistry
The vibronic coupling between the first excited S 1 (2 1 A g ) and the second excited S 2 (1 1 B u ) singlet electronic states in spectroscopy of trans ‐1,3,5‐hexatriene molecule is investigated on the basis of a model consisting of two electronic states coupled by two vibrational modes. Employing a perturbation theory that treats the intramolecular couplings in a perturbative manner, the absorption and resonance Raman cross sections and excitation profiles of this molecule are calculated using the time‐correlation function formalism. The non‐Condon corrections are included in evaluation of cross sections. The multidimensional time‐domain integrals that arise in these calculations have been evaluated for the case in which S 0 (1 1 A g )S 2 (1 1 B u ) electronic transition takes place between displaced and distorted harmonic potential energy surfaces. The calculated spectra are in good agreement with the experimental ones. Copyright © 2011 John Wiley & Sons, Ltd.