VIBRONIC BAND SHAPES FOR INDOLE FROM SCALED BOND ORDER CHANGES

The quantum consistent force field (QCFF/PI) method was modified by sc aling the a bond order changes by a factor of 1.3, which gives a good fit for the S-1((1)L(b)) Franck-Condon factors of benzene. Use of the scaled bond orders in calculations of the (1)L(a), (1)L(b) and (3)L(a) excited state geometries for indole gives calculated band shapes in g ood general agreement with the distinctive characteristic shapes known for these bands. Computed spectra at a variety of simulated resolutio ns provide interesting insights.