Abstract
The doublet and quartet anionic states of TCNQ have been studied at the configuration interaction (CI/PM3) level. Our results support an experimental claim from the Brauman group that not only the ground anionic state but also some excited states of TCNQ− are electronically stable. The core excited 12B3u state is separated from the ground 2B2g anionic state by only 1.2eV at the CI/PM3 level. Two externally excited 2Au and 22B3u anionic states are separated by ca. 2.3eV from the ground 2B2g state and are close in energy to the ground electronic state of the neutral TCNQ. In addition, two quartet anionic states 4B2g and 4B1g are found to be electronically stable with respect to the lowest triplet 3B1u state of the neutral. All these anionic states have minima at D2h geometries. Our results suggest that the 12B3u←2B2g and 22B3u←2B2g transitions contribute to the electronic absorption and electron photodetachment spectra of TCNQ−. This conclusion is based on calculated values of electronic transition energies, oscillator strengths, and excess electron binding energies.
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