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Vibronic absorption spectrum of the ethylene dimer

โœ Scribed by Andrzej J. Sadlej

Publisher
John Wiley and Sons
Year
1969
Tongue
English
Weight
588 KB
Volume
3
Category
Article
ISSN
0020-7608

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The vibronic coupling terms responsible for the intensity of the b,, modes in the absorption and emission spectra of pyrene and pyrene-d,, have been calculated taking into account both the Herzberg-Teller (HT) mechanism and the Born-Oppenheimer (BO) breakdown mechanism. The calculations have been ca

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The vibronic spectrum of ethylene corresponding to the rr-Tr \* N-V excitation has been studied using various ab initio methods. The vertical and adiabatic excitation energies, 8.1 and 5.6 eV, respectively, obtained at the highest level of theory, MRCI, are in close agreement with experiment and the