Photoinduced absorption and nonlinear optical properties of disubstituted polyacetylenes: Theory

In this paper, we summarize results of our recent large-scale correlated calculations of nonlinear optical spectra and photoinduced absorption (PA) spectra of phenyl-disubstituted polyacetylenes (PDPA). Calculations were performed on oligomers of PDPA's using correlated-electron Pariser–Parr–Pople (P–P–P) model and configuration interaction (CI) methodology. Computed PA spectra are compared with the recent experiments of Korovyanko et al., and good agreement is obtained between the two.