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Classical and Quantum-Mechanical Studies of Crystalline FOX-7 (1,1-Diamino-2,2-dinitroethylene)

โœ Scribed by Sorescu, Dan C.; Boatz, Jerry A.; Thompson, Donald L.

Book ID
119994510
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
156 KB
Volume
105
Category
Article
ISSN
1089-5639

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โœ Jing Shang; Jianguo Zhang; Tonglai Zhang; Yuanjie Shu; Shaowen Zhang; Huisheng H ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 120 KB

Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole (DAT, CH 4 N 6 ) in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G\*\* level of theory. Relaxed crystal structure compares well with experiment