摘要
Theabsorptionspectrumofthecyclotrime-thylenetrinitramine(RDX)withfourdifferentparticlesizesaremeasuredinthefrequencyrangefrom0.1THzto2.5THzbyusingtheterahertztime-domainspectroscopy(THz-TDS),andthecharacteristicabsorptionpeaksareacquired.Allthesamplesaremeasuredinaloosecondition,whichisveryclosetotherealusingenvironmentoftheRDX.Theresultsshowthatthefourkindsofsampleshavesimilarabsorptionpeaksaroundthefrequencyof0.82THz,1.05THz,1.30THz,1.46THz,1.65THz,and1.95THz.Thesamplewithalargeparticlesizeobtainsmorepeaksthanthesmallone,whilethepeaksobtainedfromthesamplewithasmallsizearemoreprotrudent.Thereasonsforthesedifferencescanbetherefraction,scattering,andattenuationoftheterahertzwavewhenitpassesthroughthecrystalsamples.ThetheoreticalterahertzspectrumofRDXwassimulatedbyusingdensityfunctionalcalculations,inwhich,theBecke&Perdew-Wang’sfunctionalisusedinadoublenumericalpluspolarizationmethod(BP/DNP).Goodagreementsbetweentheexperimentalandcomputedresultsshowthatthethreepeakslocatedinthefrequencyof1.30THz,1.48THz,and1.96THzarecausedrespectivelybythetwistingofthree-nitrogenheterocyclic,thesymmetricaloscillationsofthedoublenitrogroups,andtheoscillationsofasinglenitrogroup.
出版日期
2014年02月12日（中国期刊网平台首次上网日期，不代表论文的发表时间）
