Summary
A self-consistent reaction field (SCRF) method that accounts for full electronic relaxation of the initial and final state in an electron transition is derived. The absorption and emission spectra of p-N,N-dimethylaminobenzonitrile (DMABN) and 6-cyanobenzquinuclidine (CBQ) are calculated in different solvents as a test of the method. The results from the fully relaxed SCRF method compare very well with results from a first-order relaxation SCRF model as well as with the experimental absorption and emission spectra of the two molecules considered in detail in this work.
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Broo, A., Zerner, M.C. Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution. Theoret. Chim. Acta 90, 383–395 (1995). https://doi.org/10.1007/BF01113543
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DOI: https://doi.org/10.1007/BF01113543