Electron binding energies of TCNQ and TCNE

Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.
October 1996
Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p5872
Academic Journal
Ab initio electron propagator calculations on tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE) produce accurate predictions of vertical ionization energies and electron affinities. Plots of Feynman–Dyson amplitudes associated with each ionization process represent how the electron distribution changes from initial to final states. Calculated electron detachment energies of the TCNQ dianion imply that two states of the TCNQ anion are bound with respect to the neutral molecule. Configuration interaction calculations on the TCNQ anion confirm this result. © 1996 American Institute of Physics.


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