THEORETICAL CALCULATIONS ON ADVANCED OXIDIZERS.
Final rept. 1 Dec 65-31 Aug 67,
UNITED AIRCRAFT CORP EAST HARTFORD CONN RESEARCH LABS
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The results of a theoretical investigation of the electronic structure and energy levels of a number of noble gas and related compounds with possible propellant applications are presented. The investigation was divided into two phases. In the first phase emphasis was placed upon the possible use of the light, noble-gas difluorides as advanced oxidizers. In this phase calculations were performed for the low-lying states of HeF2 and NeF2 and their diatomic and atomic fragments. All states of the difluorides which were investigated were found to be repulsive, as were the states of HeF and NeF. The only binding evidenced in any of these systems was for the F2 molecule for which a dissociation energy of 1.94 eV was calculated, in good agreement with experiment. It was concluded, therefore, that the light noble-gas fluorides do not constitute an attractive source of high-energy oxidizers. In the second phase of the investigation emphasis was placed upon ascertaining the stability of a number of compounds believed to be metastable or to have a high positive heat of formation. Calculations were performed for the ground states of the polyatomics H4Ne, H2Ne, H2Na, H2Ar, O2Ne and various possible diatomic and atomic fragments thereof and for several low-lying states of the diatomics HN, HB, ONe and OAr. The ground states of HNe, H2Ne and H4Ne were all found to be bonding by, respectively, 0.56, 1.24, and 0.84 eV, thus making the dihydride of particular interest.
- Rocket Propellants