An ab initio LCAO MO XT: calculation h;ls been cxricd out on hypofluorous acid (fiOFt in order ta sttidy the electronic structure. geometry 2nd other one-electron properties of this mofecuic. The minimum energy geometry vas found t0 be ROF = i.450 A, ROH = 1.080 P, and 8 = 100.8", which is in food agreement with experiment. In &wneral, the bonds in HOF appear to be similar to tile anaio~ous bonds in H,O and F,O. The first three ionization potentials 13.97, 14.94, and I?. 16 eV compare wef1 with recent photoelectron spectroscopic data. f. ~lltr~duction Due to its apparent instability, hypofh~arous acid (HOF) has been unknown until very recently. In 1968, Noble and Pimentel [ I] succeeded in preparing ii in an N2 matrix, where it occurs as's hydrogen bonded complex with HF. In 197 1, Studier and Ap-peIrnan [Z] succeeded in preparing m~ligram quantities of pure WOF, and coRsequerlt~y there have been a number of recent spectroscopic studies of this compound. In particuiar,.the infrared spectrum in an N2 matrix [33 and in the gas phase 141, millimeter wave spectra [5,6], nuclear magnetic resonance spectra [7]: and photoionization studies [8], have been reported.
These studies have raised a number of interesting questions about the molecular electronic structure of HOF, which can be summarized by asking if,the bonds in this n~olc~itie are normal O-H and O-F bonds as that in Hz0 and F$ molecules. In particular; the NMR f7f and photoionization [8f studiesindicate ', " f Ta whom correspondence should be addressed.