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- W2393583601 abstract "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." @default.
- W2393583601 created "2016-06-24" @default.
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- W2393583601 date "2005-01-01" @default.
- W2393583601 modified "2023-09-24" @default.
- W2393583601 title "A Study of Electron Affinities of the Elements by Density Functional Theory" @default.
- W2393583601 hasPublicationYear "2005" @default.
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