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Density functional theoretical study of diatomic fluoride molecules

Zhang Xiurong1,Gao Conghua2,Liu Xiaofang2(1.Research Institute of Higher Education,Jiangsu University of Science and Technology,Zhenjiang Jiangsu 212003,China)(2.School of Materials Science and Engineering,Jiangsu University of Science and Technology,Zhenjiang Jiangsu 212003,China)  
The geometries and frequencies of ten diatomic fluoride molecular were studied by hybrid density function B3LYP method at Lanl2dz and 3-21G* basis sets,and the most stable structures,bond lengths,and electronic properties were obtained.The results show that the stability of Fluoride decreases with the increment of atomic number in the same main group.However,it has no obvious trend in different main group.All the ionization energies of the fluorides are large.This indicates that they are difficult to lose electron in the chemical interaction.
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