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Hadi Parsa

Hadi Parsa

Academic rank: Assistant Professor
ORCID:
Education: PhD.
ScopusId: 23135453
Faculty: Faculty of Science
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Research

Title
Evaluation of Accurate Absolute Hardness: A New Approach I
Type
Presentation
Keywords
Ground State Electronic Energy, Absolute Hardness, Chemical Potential, Maximum Hardness Principle
Year
2009
Researchers Siamak Noorizadeh ، Hadi Parsa

Abstract

The following simple form is considered for the electronic energy as a function of the number of electrons: E(N) = {1-exp(-(N-)}2 -  where  , , and  are adjustable parameters. First and second-order derivatives of this equation with respect to N, which are related to chemical potential and hardness, respectively are: [E/N]= =2  exp(-(N0-)) {1- e-(N0-)} and 1/2 [2E/N2] =  = 2 exp(-(N0-)) {2 exp(- (N0-)-1} where N0 is the number of electrons in the neutral system. The values obtained for the hardnesses from above equation and the corresponding experimental hardnesses are then compared to each other.