Theoretical calculation of the electroabsorption spectra of polyacene crystals

摘要: A two‐dimensional analog of the Merrifield model coupling between Frenkel and charge transfer (CT) excitations a molecular crystal is applied for calculation electroabsorption (EA) spectra polyacene crystals. The approach essentially nonempirical, with most necessary input data estimated either from theoretical calculations or independent experiments. Good quantitative reproduction experimental EA achieved, both in their absolute amplitude intensity pattern. large exciton part successfully accounted without necessity to invoke anomalously polarizabilities. Some basic assumptions previous analyses are shown be invalid future prospects new discussed.