CNDO/S-CI calculation of Hubbard parameters for doubly charged TCNQ tetramer |
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| Authors: | J Málek V Drchal B Hejda S Záli? |
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| Institution: | (1) Institute of Physics, Czechosl. Acad. Sci., Na Slovance 2, 180 40 Praha 8, Czechoslovakia;(2) J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechosl. Acad. Sci., Vla ská 9, 118 40 Praha 1, Czechoslovakia |
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| 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.Dedicated to Professor Miroslav Trlifaj on the occasion of his sixtieth birthday. |
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