Electronic structure of SF6
- 15 June 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 84 (12) , 6854-6860
- https://doi.org/10.1063/1.450850
Abstract
We have performed self-consistent calculations for the SF6 molecule in the local density approximation to density functional theory. The minimum energy was calculated to occur at an S–F distance of 1.584 Å. The binding energy was found to be 25.06 eV. Convergent ionization potentials were obtained by a series of transition state calculations with different sizes of basis sets. The electron affinity was determined to be 1.19 eV by calculating the energy of SF−6 as a function of internuclear distance. Some excitation energies were also calculated.Keywords
This publication has 35 references indexed in Scilit:
- Electronic structure of small iron clustersPhysical Review B, 1984
- Negative ion chemistry and the electron affinity of SF6The Journal of Chemical Physics, 1982
- Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculationsPhysical Review A, 1982
- Complete breakdown of the quasiparticle picture for inner valence electronsJournal of Physics B: Atomic and Molecular Physics, 1977
- Generalized valence bond studies of the electronic structure of sulfur difluoride, sulfur tetrafluoride, and sulfur hexafluorideJournal of the American Chemical Society, 1977
- A new computational approach to Slater’s SCF–Xα equationThe Journal of Chemical 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
- A local exchange-correlation potential for the spin polarized case. iJournal of Physics C: Solid State Physics, 1972
- Evidence of Effective Potential Barriers in the X-Ray Absorption Spectra of MoleculesThe Journal of Chemical Physics, 1972
- A Discussion on photoelectron spectroscopy - Photoelectron spectra of halides of elements in groups III, IV, V and VIPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970