Infrared Spectroscopy of TeF6

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

“…The only experimental data for the fluorides is for the hexafluoride. The experimental infrared spectrum of TeF 6 gives a value of 753 cm –1 for the asymmetric t 1u stretch, 28 cm –1 below our calculated CCSD­(T) value (Table ), and 325 cm –1 for the t 1u bend, 7 cm –1 above our calculated value. The remaining calculated vibrational frequencies are in good agreement with the Raman experimental values, , with differences of 18 cm –1 for the a 1g mode, 17 cm –1 for the e g mode, 11 cm –1 for the t 2g bend and 5 to 9 cm –1 for the t 2u bend.…”

“…Tellurium is a fission product in nuclear reactor fuels (a radioactive decay product of uranium and its daughters, as well as from other nuclei) and will thus be formed in molten salt reactors. − Tellurium can lead to the embrittlement of nickel-based structural materials such as the Ni–Mo alloy Hastelloy-N at the surface grain boundaries. , Thus, it is important to know the thermodynamic properties of the tellurium fluorides as the fluoride anion is often the anion of use in molten salt reactors. The properties, especially the vibrational spectra, of TeF 6 have received significant attention. − The structure of TeF 6 has been obtained from a temperature dependent electron diffraction study and in the solid state by X-ray diffraction . TeF 6 has been studied computationally at the Hartree–Fock (HF), MP2 (second order Møller–Plesset perturbation theory), and density functional theory (DFT) (B88LYP, B3LYP, B88P86, and B3P86) levels. , Numerous papers have been published dealing with its electron affinity, force fields, , low energy electron attachment, potential function, first dissociative ionization energy, ionization potential, and F – affinity .…”