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Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

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journal contribution
posted on 16.01.2019, 15:19 by Monica Vasiliu, Kirk A. Peterson, Karl O. Christe, David A. Dixon
The heats of formation, bond dissociation energies (BDEs), fluoride affinities (FA), fluorocation affinities (FCA), electron affinities (EA), and ionization energies (IP) of TeFn (n = 1–6) have been predicted using the Feller–Peterson–Dixon (FPD) approach. To benchmark the approach, the bond dissociation energies of Te2 and TeO, the heats of formation of Te2, TeH2, TeO, and TeO2, and the electron affinity for TeO and TeO2 were calculated as there are experimental thermodynamic data available for these tellurium compounds, which allow confirmation of the heat of formation of Te gas as ΔHf,0K(Te) = 50.7 ± 0.6 kcal/mol. Spin–orbit corrections are required for good results and cannot be ignored. A comparison among fluoride affinities, fluorocation affinities, electron affinities, and ionization energies of TeFn and SeFn is reported.