CHEMICAL RELATIONS OF THE RANGE OF EXPLOSIVE SUBSTANCES: TNTA, SI-PETN, C2N5O2H3 AND C3N5O4H3Journal: Science and world (Vol.1, No. 14)
Publication Date: 2014-10-16
Authors : Prazyan T.L.;
Page : 10-14
Keywords : energetic materials; explosives; molecules; chemical bonding.;
The mechanisms of formation of chemical bonds of energetic materials molecules of TNTA, Si-PETN, C2N5O2H3 and C3N5O4H3 were investigated with a help of methods of computer simulation in the framework of density functional theory with usage of a localized basis set and the hybrid functional B3LYP.
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