Wenyi Yin1,2, Xiangyun Zhang1,2,†, Bumaliya Abulimiti3,*, Yuzhu Liu1,2,*, Yihui Yan1,2, Fengbin Zhou1,2, Feng Jin4
CMC-Computers, Materials & Continua, Vol.55, No.1, pp. 165-176, 2018, DOI:10.3970/cmc.2018.055.165
Abstract Dioxin is a highly toxic and caustic substance, which widely existed in the atmosphere, soil and water with tiny particles. Dioxin pollution has become a major problem that concerns the survival of mankind, which must be strictly controlled. The bond length, bond angle, energy, dipole moment, orbital energy level distribution of dioxin under the external field are investigated using DFT (density functional theory) on basis set level of B3LYP/6-31G (d, p). The results indicate that with the increase of the electric field, the length of one Carbon-Oxygen bond increases while another Carbon-Oxygen bond decreases. The energy gradually decreases with the… More >
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