Abstract
Valence bond (VB) calculations are used to study the optical properties of mixed regular stack charge transfer (CT) crystals, specifically the CT oscillator strength and frequency, and the effect of the electron-molecular vibration coupling on the vibrational spectra. The comparison between calculated and experimental data allows one to evaluate several microscopic parameters characterizing the real systems, and to construct the relevant phase diagrams. The diagrams obtained for TTF-CA, DBTTF-TCNQ and TTF-2,5Cl 2BQ are in agreement with experimental observations.
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