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THEORETICAL INVESTIGATION OF HIGH-ENERGY METASTABLE COMPOUNDS.
Final rept. 1 Dec 64-31 Jul 66,
UNITED AIRCRAFT CORP EAST HARTFORD CONN RESEARCH LABS
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The results of a theoretical investigation of the electronic structure of the 171 possible diatomic and 324 possible symmetric triatomic molecules which can be formed from elements having atomic numbers of eighteen or less and the molecule CNO are presented. The object of this investigation was the determination of those molecules in this group which appeared most likely to be sufficiently stable and energetic to merit attention as possible high-energy chemical propellants. Initial emphasis was placed upon a preliminary quantum mechanical screening of the possible molecular electronic states in an attempt to predict, a priori, those states most worthy of further investigation. Several thousand states of the diatomic molecules and well over 10,000 states of the triatomics were screened and, of these, about 100 of each type were selected as being most interesting. Quantum mechanical energy calculations were then performed for 43 states of the diatomic molecules and 11 of the triatomic molecules and the performance potential of each of these was estimated. Based on these results, those molecular states which appear to be the prime candidates for further theoretical and experimental efforts are presented.
APPROVED FOR PUBLIC RELEASE