Quantum study of the absorption spectroscopy of bis(triarylamine) radical cations.
Absorption spectra of bridged triarylamine radical cations are calculated quantum mechanically which extends our previous classical analysis (Lambert et al. J. Phys. Chem. A 2004, 108, 6474). A comparison between spectra determined within a diabatic and an adiabatic representation shows that under certain circumstances deviations occur. It is found that the latter are mainly caused by the Condon approximation for the dipole moments. The inclusion of vibrational degrees of freedom leads to an excellent agreement with experiment.
Seibt
J
J
Institut fur Physikalische Chemie, Universitat Wurzburg, Am Hubland, D-97074 Wurzburg, Germany.
Schaumlöffel
A
A
Lambert
C
C
Engel
V
V
D000588:Amines / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D005609:Free Radicals / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013053:Spectrophotometry / Q000379:methods; D014732:Vibration
D000588:Amines; D002412:Cations; D005609:Free Radicals