ISSN:
1572-9486
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Physik
Notizen:
Abstract Using the CNDO/S-CI method the energies of the low-lying singlets and triplets of a doubly charged tetramer of TCNQ in the eclipsed geometry were calculated. The exact solution of the nearest-neighbour-version of the EHH for the case of two electrons and four sites was found. Fitting the EHH energy levels on the CNDO/S-CI spectra, the Hubbard parameters were estimated:U 0=2.50 eV,V 1=0.71 eV, ¦t¦=0.32 eV. The effect of strong correlation of the unpaired electrons on the electronic distribution in the ground and optically excited states of the tetramer is discussed.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01597543
