Classical DFT Study on Atomic Electronegativity

Subject Areas : Journal of Physical & Theoretical Chemistry

Mohammad Hossien Ghorbani ^{1 *} , Reza Fazaeli ^{2 *} , Arash Ghoorehian ^{3 *}

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Received: 2015-05-31 Accepted : 2015-05-31 Published : 2011-05-01

Keywords: Atomic Electronegativity, DFT study, Periodic Trend, Ionization Potential, electron affinity,

Abstract :

The term electronegativity .was introduced by Linus Pauling, who characterized on the basis ofthermodynamic 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 andMulliken methods. The results indicate that the largest value of electronegativity for Fluorine atom and thenplotted the electronegativity values versus to atomic numbers. We have selected scale of electronegativitybase on Pauling's method. Also we presented an empirical formula for electronegativity calculation that thevalue of the electronegativity is a function of number of valence electron, in Addition to ionization potentialand electron affinity. Our novel strategy designed by• Natural Population Analysis (NPA) method. Allcalculations were performed using B3LYP method and aug-cc-pVTZ, 6-31 THEG(2d0, SDDALL andLANL2DZ basis set in Gaussian 03W.