Mixed regular stack charge–transfer crystals: Fundamental microscopic parameters from optical spectra

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Abstract
Diagrammatic valence bond calculations are applied to the study of the charge–transfer (CT) excitation spectrum and of the electron–molecular vibration (emv) coupling in mixed regular stack CT crystals. The intersite electrostatic interactions are treated by both mean‐field and unscreened point–charge potential approaches, obtaining quite similar results. The evaluation of microscopic parameters through optical spectra is critically discussed, and a new method is proposed to estimate the parameters relevant to the long‐range Coulomb interaction from the analysis of the emv perturbation on the Raman spectra.