Singlet and triplet transitions in UV absorption spectra of pentacene


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Аннотация

The UV absorption spectrum of pentacene in hexane solution and the diffuse UV reflectance spectrum for its solid sample have been obtained. A spectral band due to structural features resulting from intermolecular interactions in the solid state was detected for the solid sample at the energy of 1.51 eV. The types of detected electronically excited states for pentacene have been determined, and dominating electronic configurations have been interpreted using TD B3LYP/6-31G quantum-chemical calculations. The types of pentacene occupied and unoccupied molecular orbitals involved in electronic transitions have been determined from published photoelectron spectroscopy data for pentacene with the preliminary assignment of the relevant photoionization bands using the B3LYP/6-31G calculation method.

Авторлар туралы

L. Khatymova

Institute of Molecule and Crystal Physics, Ufa Research Center

Хат алмасуға жауапты Автор.
Email: lesya0706@ya.ru
Ресей, Ufa, 450075 Bashkortostan

R. Kinzyabulatov

Institute of Molecule and Crystal Physics, Ufa Research Center

Email: lesya0706@ya.ru
Ресей, Ufa, 450075 Bashkortostan

O. Khvostenko

Institute of Molecule and Crystal Physics, Ufa Research Center

Email: lesya0706@ya.ru
Ресей, Ufa, 450075 Bashkortostan

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