Electronegativity Scale of Elements Calculated by Density Functional Theory and Related Methods
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Abstract:
In chemistry and many related fields, electronegativity (EN) is an important fundamental concept and its scale is a useful physcochemical parameter. Here, calculations of both ionization potentials and electron affinities are extended toward 107 elements and done by density functional theory at the local density approximation(LDA) level and the LDB level, i.e., the local density approximation level with further non-local corrections for exchange and correlation included self-consistently as well as the modified Slater transition-state method. The definite-differentiation method is employed into calculations of the electronegativity scale and the related parameters of 107 elements with very good results due to the consideration of relativistic effects. The calculation presented is to examine both the LDA and LDB approximations in calculations for the ionization potential and electron affinity of the elements with an improved or modified Slater transition-state method, and relativistic effects have also been taken into account for 107 elements compared with 103, 86 or less in the previous report under a spin polarized density function theory with some approximations to the exchange-correlation function. The calculation results for the various quantities represent an obviously improvement over some previous calculations. It is shown that the results calculated by the extended technique and the improved Slater transition-state method in general agree well with experimental values presented by Pearson, and are better than the reported values in many previous literatures. The developed new electronegativity scale will widely be applicable in many fields such as molecular structural parameterization expression, chemobiological activity optimization prediction, structure-activity quantitation modeling, functional chemical adaptization designing, and so on.
