AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF HONF2 AND ONF2

High level ab initio calculations have been performed to determine the ground state energy and geometry of HONF2 (which has not yet been syn thesized). Gradient optimization has been done at the self-consistent field (SCF) level with the 6-31G* and 6-31 + G** polarized split-vale nce basis sets. Subsequent perturbative extensions up to fourth-order Moller-Plesset (MP4) have been performed. Geometry and energy of the t ransition states of HONF2 fragmentation have been determined. HONF2 is found to be stable, the fragmentation barrier being equal to 35.8 kca l mol-1. The barrier of HONF2 fragmentation through the chain mechanis m is considerably lower, about 12 kcal mol-1. The heat of formation va lues for HONF2 and the intermediate .ONF2 radical appear to be equal t o - 32 +/- 2.5 and 8.8 +/- 0.4 kcal mol-1 respectively.