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《Journal of Mudanjiang Normal University(Natural Sciences Edition)》 2017-03
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Theoretical Study on Raman Spectrum of Carbendazim

TAO Ye;HAN Zhen-dong;LIU Qin;YANG Yu;XU Hai-ling;CHEN Yu-feng;The chemistry and chemical Engineering college of Mudanjiang normal university;  
Density functional Theory(DFT)was used to study the Raman Spectrum of Carbendazim at B3LYP/6-311G(d,p)level in this paper.Raman spectrum was obtained from the calculation result of frequency,the vibrational mode was assigned on the basis of potential energy distribution(PED).The molecular electrostatic potential and HOMOLUMO orbital energy of Carbendazim was obtained.
【Key Words】: Carbendazim Raman spectrum Density Functional Theory HOMO-LUMO
【Fund】: 黑龙江省2016大学生创新创业训练计划项目(201610233017);; 省级重点创新预研项目(SY2014003)
【CateGory Index】: O657.37;TQ455.4
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