Classical DFT Study on Atomic Electronegativity

The term electronegativity was introduced by Linus Pauling, who characterized on the basis of thermodynamic data from the energies of the single bonds. In present study, the Density Functional Theory (DFT) was used to calculate electronegativity of atoms. The base of calculation is similar to Pauling and Mulliken methods. The results indicate that the largest value of electronegativity for Fluorine atom and then plotted the electronegativity values versus to atomic numbers. We have selected scale of electronegativity base on Pauling’s method. Also we presented an empirical formula for electronegativity calculation that the value of the electronegativity is a function of number of valence electron, in addition to ionization potential and electron affinity. Our novel strategy designed by Natural Population Analysis (NPA) method. All calculations were performed using B3LYP method and aug-cc-pVTZ, 6-311++G(2df), SDDALL and LANL2DZ basis set in Gaussian 03W.