The Influence Of Molecular Defect In Energetic Materials On Its Properties Of Vibration And Electronic Structure

With the energetic materials are widely used in military and industrial, energeticmaterial research topic have been seen as the focus. But out of all solid energeticmaterials can not be complete ideal crystal, have more or less defects in the crystal,and these defects tend to influence and determine the properties of crystals. So theStudy of the crystal defects and therefore to improve the use of energetic materials hasimportant significance. This article on the Sanya three methyl nitramine (RDX) theoryof single molecule and its molecular crystal defects, the main contents are as follows:The first structure optimization geometry of single RDX molecules and vibrationproperties are studied, with the aid of the computer through the Gaussian software, thesimulation using the B3LYP/6-31G method, the use of computer optimizationcalculation to obtain the RDX molecular geometry, Analysis of RDX molecular bondlengths, bond angles, net charge, IR spectrum.The results of the analysis with theB3LYP/6-31G*method of the data, the experimental values are compared. The resultsshow that, using the B3LYP/6-31G method are closer to the experimental values.Secondly, comparative study of RDX crystal and molecular vibration spectra andelectronic density of States, the results show that the vibration intensity and theelectron density of vibration strength and electronic density molecular defects incrystal are less than perfect crystals; Analysis on the defects of crystal and crystalHOMO and LUMO, found the electronic centralized location changes. Through theanalysis of the above results, defects in crystal activity is enhanced, therefore,containing molecular defects in RDX crystals are more likely to be detonated.