Low-lying states of SF6 and SF: Electron affinity of SF6 and electron detachment of SF
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 759–767, 13/20 March 1993
How to Cite
Richman, K. W. and Banerjee, A. (1993), Low-lying states of SF6 and SF: Electron affinity of SF6 and electron detachment of SF. Int. J. Quantum Chem., 48: 759–767. doi: 10.1002/qua.560480868
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 7 JUL 1993
Calculations have been performed on low-lying states of SF6 and SF at the complete active space multiconfiguration self-consistent field (CAS–MCSCF) level. These calculations involved optimization of basis function exponents, particularly the f-functions on sulfur and their effect on the potential energies and the SF6 electron affinity. The CAS–MCSCF calculations for the anion and neutral included 4,863 and 2,115 configuration functions, respectively. Octahedral and selected distorted geometries were considered. The ground-state equilibrium geometries correspond to the octahedral configuration of SF6 (1A1g), R(SF) = 1.56 Å, ωe = 776 cm−1, and of the anion SF(2A1g), R(SF) = 1.70 Å, ωe = 558 cm−1. The adiabatic and vertical electron affinities are found to be -0.63 and 1.8 eV, respectively. Electron autodetachment phenomena associated with the anion are also discussed and a possible mechanism for this process is presented. © 1993 John Wiley & Sons, Inc.