Calculation of the electron affinity of TeF6
- 1 December 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (11) , 6576-6578
- https://doi.org/10.1063/1.451439
Abstract
Ab initio Hartree–Fock calculations at the valence‐double‐zeta‐plus‐diffuse functions level are used to calculate the electron affinity of TeF6 as a function of the Te–F distance. We obtain an electron affinity of 3.1 eV. Our results are compared to previous calculations on chalcogen hexahalides. We find good agreement with experiment and the calculations of Hay on SF6 using analogous methodology.Keywords
This publication has 22 references indexed in Scilit:
- On the role of d orbitals in sulfur hexafluorideJournal of the American Chemical Society, 1986
- Low-valent teflates: preparation and characterization of pentacarbonylmanganese teflate (Mn(CO)5(OTeF5))Inorganic Chemistry, 1984
- The electronic structure of chalcogen hexahalogenidesChemical Physics, 1983
- Negative ion chemistry and the electron affinity of SF6The Journal of Chemical Physics, 1982
- DVM Xα calculations of ionization potentials of the SF6 moleculeChemical Physics Letters, 1978
- Calculated electron affinities of a selected series of hexafluoridesChemical Physics Letters, 1977
- Generalized valence bond studies of the electronic structure of sulfur difluoride, sulfur tetrafluoride, and sulfur hexafluorideJournal of the American Chemical Society, 1977
- The electronic structure of molecules by a many-body approachChemical Physics, 1975
- SCF-X.alpha. scattered wave studies on bonding and ionization potentials. I. Hexafluorides of group VI elementsJournal of the American Chemical Society, 1974
- Role of nonbonding orbitals, s mixing, and d-orbital participation in hypervalent moleculesJournal of the American Chemical Society, 1972