Molecular orbital theory of the 1L b and 1L a states of indole

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Abstract
A comprehensive study of the 1Lb and 1La excited states of indole, using a spectroscopically calibrated semiempirical molecular orbital method [the spectroscopic version of the intermediate neglect of differential overlap‐configuration interaction (INDO/S‐CI)], is reported. Results from two standard parametrizations and procedures are identified as giving satisfactory agreement with several experimental properties. Diagrams of MOs, π transition densities, and π density changes are provided from these two calculations. In addition, transition energies, oscillator strengths, transition moment directions, dipoles, and two‐photon properties are presented for 24 additional calculations representing variations in the key parameters.