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《Journal of Chongqing Teachers College(Natural Science Edition)》 2005-01
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A Study of Electron Affinities of the Elements by Density Functional Theory

YU Dian, LIANG Guo-ming(College of Chemistry, Chongqing Normal University, Chongqing 400047, China)  
Electron affinities of the 103 elements are calculated by density functional theory at local density approximation(LDA) level and the LDA/NL level with further non-local corrections for exchange and correlation included self-consistently.The calculated results for the various quantities represent an improvement over previous calculations by Robles and Bartolotti under a spin polarized density function theory with X_(GL) and X_α approximations to the exchange-correlation function.The present calculation is to examine both the LDA and LDA/NL approximations in calculations for the eclectron affinities of the elements with an improved Slater transition-state method.The relativistic effects have also been taken into account in the present paper for 103 elements as compared with 86 in the previous work.It is shown that the results calculated by LDA/NL and the improved Slater transition-state method in general agree well experimental values presented by Pearson,and are better than the reported values in the literature.
【Fund】: 重庆市教委科学技术研究项目(NO.040806)
【CateGory Index】: O641.1
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1 Zhang Ruiping Beijing People's Police College,Beijing,100029;ON CALCULATION OF THE FORMULATION AND THE ENERGY FOR PYROTECHNICS[J];;2000-02
2 ZHAO Weijie1,2),GUO Hanjie1),Dan Zhigang1)1) School of Metallurgical and Ecological Engineering,University of Science and Technology Beijing,Beijing 100083,China 2) Beijing Central Research & Design Institute for Metallurgical Equipment,MCC Group,Beijing 100029,China;Calculating models of mass action concentrations for KBr(aq),NH_4Br(aq) and ZnBr_2(aq) binary solutions[J];Journal of University of Science and Technology Beijing;2008-08
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8 DU Xiao-wang, ZHANG Liang-qiao (College of Chemistry, Chongqing Normal University, Chongqing 400047, China);Study of Hardness and Superconductivity of Oxides by Density Functional Theory[J];Journal of Chongqing Teachers College(Natural Science Edition);2005-02
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