Electronic Structure of the Tetracyanoquinodimethane (TCNQ) Molecule
- 8 July 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 33 (2), 94-97
- https://doi.org/10.1103/physrevlett.33.94
Abstract
The electronic structure of an isolated TCNQ mulecule has been calculated by the self-consistent statistical-exchange multiple-scattering method. By using overlapping atomic spheres in place of nonoverlapping atomic spheres, a significant increase in physical realism has been achieved. The theoretical model provides a satisfactory account of the photoemission spectra of TCNQ vapor and solid TCNQ. The singlet-triplet splitting for the lowest optical transition is found to be 0.84 eV.Keywords
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