Hyunyong Kim, J. Sabin
May 15, 1973
Citations
0
Influential Citations
14
Citations
Journal
Chemical Physics Letters
Abstract
Abstract An ab initio LCAO MO SCF calculation has been carried out on hypofluorous acid (HOF) in order to study the electronic structure, geometry and other one-electron properties of this molecule. The minimum energy geometry was found to be ROF = 1.450 A, ROH = 1.080 A, and θ = 100.8°, which is in good agreement with experiment. In general, the bonds in HOF appear to be similar to the analogous bonds in H2O and F2O. The first three ionization potentials 13.97, 14.94, and 17.16 eV compare well with recent photoelectron spectroscopic data.