The structures of aand b-HMX were fully optimized and the vibrational frequencies computed at the hybrid DFT B3LYP/6-31G(d, p) level of theory. The DCI mass spectrum of HMX using ammonia (NH 3 ) as a ™soft∫ ionising gas is reported. Field desorption mass spectrometry (FD) was used because of the hig
✦ LIBER ✦
Theoretical and Experimental Study of the Vibrational Spectra of the α, β, and δ Phases of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)
✍ Scribed by Brand, Holmann V.; Rabie, Ronald L.; Funk, David J.; Diaz-Acosta, Irina; Pulay, Peter; Lippert, Thomas K.
- Book ID
- 126274636
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 185 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0022-3654
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H NMR spectra of the energetic materials a -h e x ~y d r o -1 , 3 , 5 -~~o -s -~~e (RDX) and the a-, 8-, yand S-polymorphs of octahydro-1,3,5,7-te~tro-l,3,5,7-tetrazocine (HMX) have been obtained in the solid phase. Primary and secondary dipole-dipole interactions can be observed, which allows calcu