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. Author manuscript; available in PMC: 2014 Feb 21.
Published in final edited form as: J Phys Chem A. 2013 Feb 5;117(7):1449–1465. doi: 10.1021/jp310592s

Figure 9.

Figure 9

The electronic transitions predicted by MNDO-PSDCI molecular orbital theory are superimposed on the absorption spectrum of the N = 19 polyene. (1 kK = 103 cm−1) The heights of the vertical bars are proportional to the calculated oscillator strengths of the transitions. The calculations included the simplified backbone system (Fig. 8B) and included full single and double configuration interaction within the π-system. Note that all of the allowed states are 1Bu+ states. The ionic (+) versus covalent (−) character of these states is mixed at higher energies to such an extent that assignment of ionic versus covalent character is not possible.