Journal
CHEMPHYSCHEM
Volume 7, Issue 8, Pages 1820-1824Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200600144
Keywords
Coulomb hole; first-principles calculations; dimerization; phase transitions; radicals
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By carrying out a first-principles T-matric calculation on multiple scatterings between electrons, we show that the intramolecular electron-electron interaction energy U, of a Mott insulator of the organic radical 1,3,5-trithia-2,4,6-triazapentalenyl (TTA) is significantly reduced from the naive expectation value of the Coulomb interaction (7.3 eV and 5.3 eV, respectively, for the bare and screened Coulomb interactions) to 2.9 eV due to th short-range correlation. this result together with the intermolecular interaction energy D=1.3 eV explains the experimental optical gap (1.5 eV). the associated two-particle wavefunction clearly shows the Coulomb hole indicating that two electrons with antiparallel spins cannot approach because of the Coulomb repulsion. We also discuss the energetics and magnetics of this system.
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