| Autor: |
Kapitanchuk, O. L., Shramko, O. V. |
| Předmět: |
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| Zdroj: |
Molecular Crystals & Liquid Crystals; 2008, Vol. 496 Issue 1, p51-59, 9p, 3 Graphs |
| Abstrakt: |
The monophotonic excitation spectrum of C60 fullerene is calculated in the framework of the extended Hubbard model by a symmetry adapted configuration interaction method with realistic electron correlation potential. The parameters of interelectronic potentialare optimized for C60 fullerene with respect to the consistency of calculated dipole-active transitions with experimental absorption spectra in the spectral range of 2-6 eV. A quantitative criterion and an original optimization procedure are proposed taking the relative importance of both spectral characteristics, transition energies and intensities, into account. A contradictory character is found in the case of the simultaneous consistence of both spectral characteristics. In view of the obtained results, the origin of the low-frequency peak in the C60 absorption spectra is discussed. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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