Abstract
The cubic molecules C4O4, N8, and Si8R8 are considered as possible high-energy propellants. The potential energy surface minimum for C4O4 is found to be incapable of supporting any bound vibrational levels. N8's decomposition to 4 N2 is mapped in detail, but the initial barrier of its rather complicated dissociation is too modest to allow hope for its handling in bulk quantity. Si8H8 is found to be the most promising additive among the four R's considered, but simulation of its combustion in an LH2/LOX rocket gives only a 6-s specific impulse enhancement. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 434–446, 2000
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