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On the excitonic nature of the first UV absorption peak in polyene

1986; Wiley; Volume: 29; Issue: 3 Linguagem: Inglês

10.1002/qua.560290319

1097-461X

Sándor Suhai,

Analytical Chemistry and Sensors

Abstract The first absorption peak in the UV spectrum of polyene is interpreted in terms of charge transfer excitons. The exciton spectrum has been calculated from first principles using the Green's function formalism of charge transfer exciton theory. Electron correlation effects on the polyene band structure have been included with the help of second order Møller‐Plesset perturbation theory and of the electron polaron model of Toyozawa. The spectrum of bound singlet excitons starts at E K =0 = 1.86 eV above the top of the valence band. A deeper lying triplet level is observed at 0.72 eV. Further correlation effects on the band gap and dielectric screening of the electron‐hole ineraction are discussed.