Hardness, of atoms

STRUTINSKY S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME APPLICATION TO THE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS... 

Sum of hardnesses of atoms of a molecule Sum of hardnesses of atoms with positive partial charge... 

It, therefore, transpires that for the development of all algorithms for the computation of hardness of atoms, the electronic constitution of matter must be a necessary input. 

To justify the hypothesis and our perception on the hardness equalization principle, we, starting from the semi-empirical radial dependent formula of computing global hardness of atoms suggested by us (Ghosh and Islam 2009), have derived an algorithm of the molecular hardness assuming that the hardness equalization principle is operative and justifiably valid. 

Define electronegativity and chemical hardness of atoms and give approximations of them using the optical properties of the atoms. 

Use the electronegativity and chemical hardness of atoms or groups to estimate the excess bonding energy owing to a heteropolar bond between them. 

Bulk modulus and mechanical hardness of materials (mechanical hardness is not to be confused here with the chemical hardness of atoms) are properties that correlate more with bonding than with structure. The bulk modulus is somewhat structure-dependent Of two compounds that have the same interatomic spacing the compound that has an NaCl-structure has a higher bulk modulus than a sphaleritelike compound. 

Islam N, Ghosh DC (2010) Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Eur J Chem 1 83-89... 

Delchev, Y.I., A.I. Kuleff, J. Maruani, T. Mineva, and F. Zahariev. 2006. Strutinsky s shell-correction method in the extended Kohn-Sham scheme Application to the ionization potential, electron affinity, electroneg ativity and chemical hardness of atoms. In Recent Advances in the Theory of Chemical and Physical Systems, edited by Jean-Pierre Julien, Jean Maruani, and Didier Mayou, 159-177. New York Springer-Verlag. 

CHEMICAL HARDNESS OF ATOMS IN MOLECULES 3.4.1 ITERATIVE CHEMICAL HARDNESS OF AIM... 

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