Fundamental Research of the Precise Prediction of Electronic Absorption Spectrum

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In order to improve the prediction accuracy of the electronic spectra of organic functional dyes, semi-empirical molecular orbital (MO) calculations are performed using a novel two-center electron repulsion integral, new - γ.Pariser-Parr-Pople (PPP) and INDO/S (intermediate neglect of differential overlap, spectrum version) MO calculation programs using new - γ were developed. These calculation methods were applied to a series of chromophores such as polycyclic aromatic hydrocarbons, cyanines, anthraquinones, diaryl methanes, fluoranes, phenoxazines, phenolhiazines and phenazines. The calculated wavelength of the absorption maximum of each compound using proper parametrization of new - γ reproduced the observed value belter than the one by the earlier method using Nishimoto-Mataga-γ.