Calculation of absorption spectrum of the Ag Bu 1 1 1 →1 electronic transition of trans-1,3,5-hexatriene based on frequency-domain approach

ABSTRACT:

The general expressions we previously derived for calculating of the vibronic structure in electronic absorption spectrum of a large polyatomic molecule based on frequency-domain approach (J. Molec. Spectrosc.2013, 286-287, 30-45) are applied to simulate the vibronic structure in the dipole-allowed Ag Bu 1 1 1 →1 electronic transition of trans-1,3,5-hexatriene molecule. The calculated results indicated that spectral profiles are primarily described by the Franck-Condon progression of four totally symmetric modes, ν 5 , ν 10 , ν 11 and ν 13 , among which the ν 5 (CC double bond stretch) and ν 10 (CC single bond stretch) are the longest progression-forming modes, while the modes ν 11 and ν 13 have much less activities. The spectra also show combination bands (as 11 115 , 11 105 , etc.) produced by the ag modes.

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