Classical DFT Study on Atomic Electronegativity

Document Type : Research Paper




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, 6-31 THEG(2d0, SDDALL and
LANL2DZ basis set in Gaussian 03W.