Ab Initio SCF MO Calculation of Ionisation Energies and Charge Distributions of TCNQ and Its Mono- and Divalent Anions

H.T. Jonkman, G.A. van der Velde, W.C. Nieuwpoort

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Abstract

Ab initio SCF MO calculations using a contracted double zeta basis set of 168 gaussian type functions were performed on TCNQ+, TCNQ, TCNQ- and TCNQ2-. The ionisation potentials obtained from total energy differences are generally 0.25-0.50 eV higher than the corresponding negative orbital energies from the TCNQ calculation and in satisfactory agreement with experimental results. The energy of the disproportionation reaction 2TCNQ- → TCNQ + TCNQ2- is calculated to be 4.62 eV. The charge distributions as measured by the gross atomic populations generally deviate from those obtained in earlier π-electron calculations as a consequence of taking the σ-electron distribution into account. The atomic charges are in good agreement with the limited experimental data available.
Original languageEnglish
Number of pages4
JournalChemical Physics Letters
Volume25
Issue number1
DOIs
Publication statusPublished - 1974

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