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. Author manuscript; available in PMC: 2019 Apr 26.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 27;9(9):4097–4115. doi: 10.1021/ct400450k

Figure 6.

Figure 6

Comparison of time-dependent (TD) and time-independent (TI) A2B1 ← X̃2A1 electronic spectra of phenyl radical with different approximations. Panel a: Franck-Condon approximation with correct Duschinsky matrix. Panel b: Franck-Condon approximation with Duschinsky matrix assimilated to the identity matrix. Panel c: Franck-Condon Herzberg-Teller approximation with correct Duschinsky matrix. Panel d: Franck-Condon Herzberg-Teller approximation with Duschinsky matrix assimilated to the identity matrix. Gaussian distribution functions with HWHM=100 cm−1 were used to convolute the spectra.