Calculation of the characteristic frequencies of cyclotrimethylenetrinitramine’s molecule was made by quantum-chemistry method density functional theory DFT B3LYP/6-311G with preliminary optimization of molecule’s geometry. Calculation’s spectrums of the valence oscillations of the idealized cyclotrimethylenetrinitramine’s molecule have been received. The chemical group composition and structure of the molecule of crystalline filler were considered on the base of the «acid-base conception» of molecule’s theory of adhesion.
Циклотриметилентринитрамин, Теория функционала плотности, активный центр, кислотно-основная концепция, поверхность, спектры характеристических частот, Сyclotrimethylenetrinitramine, Density functional theory (DFT), active centre, acid-base conception, surface, spectrums of characteristic frequencies
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