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THEORETICAL CALCULATIONS ON ADVANCED OXIDIZERS.
UNITED AIRCRAFT CORP EAST HARTFORD CONN RESEARCH LABS
The second interim set of results of a theoretical quantum mechanical investigation of the electronic structure and energy levels of advanced oxidizers, including noble gas and related compounds are presented. Detailed quantum mechanical studies of the symmetric triatomic systems HeF2 and NeF2 have indicated no He-F or NeF bond formation, in agreement with earlier results for the corresponding diatomic molecules. Both of these triatomics are found to have linear symmetric ground states which are purely repulsive. Calculations have also been performed for the ground states of the diatomic hydrides HAr, HNe, and HNa. These indicate that HAr is repulsive, HNe may be very weakly bonding, and HNa is bound by about 2eV, a value which agrees to within 10 with data derived from experiments. The data obtained for the diatomic hydrides is being used to determine the stability of the corresponding triatomic dihydrides and calculations for OAr and ONe are also in progress. Author
Semi-annual technical rept. no. 2, 1 Jun-30 Nov 66,