【摘 要】
：
In order to acquire the structure information of explosive molecular with high-precision theoretical level and low time consuming,Nitroethane(NE),1,1-diamino-2,2-dinitroethylene(FOX-7),Nitroguanidine(
【机 构】
：
School of Chemical Engineering and Pharmacy,Henan University of Science and Technology,Luoyang,China
论文部分内容阅读
In order to acquire the structure information of explosive molecular with high-precision theoretical level and low time consuming,Nitroethane(NE),1,1-diamino-2,2-dinitroethylene(FOX-7),Nitroguanidine(NQ),2,4,6-trinitrotoluene(TNT)and 3-nitro-1,2,4-pyrrol-5-one(NTO)were choose as studying object,the geometry optimization of the five molecules were firstly performed with the Gaussian09 using density functional theory(DFT)at the m062x/6-31g+** level,then the quantum chemical information and single point energy calculation time of the five explosive molecules are calculated and compared with ORCA at m062x/aug-cc-pvdz,b2plyp-d3/aug-cc-pvdz,ri-b2plyp/aug-cc-pvdz,mp2/aug-cc-pvdz,ri-mp2/aug-cc-pvdz level respectively.
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