Equation of State and Structural Changes in Diaminodinitroethylene from Experimental Studies and Ab-initio Quantum Calculations
نویسندگان
چکیده
Structural and molecular changes in 1,1-diamino-2,2-dinitroethylene (DADNE, FOX-7) compressed to high pressures were investigated using both anvil cell experiments and ab-initio calculations. The experiments consisted of angledispersive x-ray diffraction analysis and Raman spectroscopy with compression. The results indicated higher compression along the b-axis than along the aor caxis, and a trend towards the freezing of H-wagging vibrations, possibly due to increased H bonding with compression. In addition, the ambient temperature isothermal equation of state of FOX-7 was generated from this data. Vibrational modes were calculated using GAUSSIAN 98, and experimental spectra were mode matched using the calculated normal modes. Equations of state were generated using CRYSTAL 98, first with the rigid-body approximation, and then with molecular geometry optimization at each volume. Comparison of results from experiments and quantum calculations are discussed.
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تاریخ انتشار 2002