Identification and Synthesis of High Nitrogen Propellants
Final rept. 1 Jun 1998-31 May 2002
FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT
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SOME HIGHLlGHTS OF OUR RECENT WORK - Provided the reference theoretical results required in the identification of the transient N4 Molecule5. Developed new coupled-cluster methods for obtaining accurate Raman intensities, which are crucial to the identification of many polynitrogen species 6. Showed that it is unlikely to be able to synthesize N4 with only one of two molecules excited Both need to be excited into either triplet or quintet states and caused to collide 9 Demonstrated that an ionic lattice composed of N5 and N3- is not likely to exist 8. Proposed that the next target for the DARPA program should be to synthesize the pentazole anion, N5-, the inorganic benzene 4,6. Predicted the properties of the pentazole anion using our high level couple-cluster methods, including its energetics, structure, vibrational frequencies, and IR and Raman intensities, and its UV-vis electronic excited state spectrum 6. Suggested that N5 and N5- are likely to be able to co-exist in an ionic lattice, further recommending the synthesis of the anion 10. Performed a large number of high level quantum chemical calculations to survey all stable purely nitrogen species, from N2 to Nl0 and some larger species, their cations and anions. We provide the vibrational frequencies, IR and Raman intensities for all, and for selected molecules, excited and ionized state information. This information is collected into a Compendium that can be downloaded from my web page 11. Recommended that we seriously consider synthesis of the N6O3 molecule, which by virtue of its three coordinate covalent bonds to oxygen, permits the long sough N6 pseudo-benzene ring to form. We report detailed studies of its activation barrier and properties in a recent paper 12.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy