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Absolute and Chemical Electronegativity and Hardness
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Authors: Mihai V. Putz (Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, University of Timišoara, Timišoara, Romania) 
Book Description:
Systematic formulations of absolute and chemical electronegativity and hardness are analyzed among the local and non-local electronic density contributions in the frame of density functional theory. It is analytically proved that in all proposed cases can be founded the proper conditions within the absolute and chemical formulations to equalize. There appears that a new variational concept and term named as chemical action plays the unifying role among the quantum fluctuations of electronegativity and hardness at whatever level of atomic and molecular structural information. The power of these proofs consists in bypassing the knowledge of the total energy density functional. This way there was emerged out the new concepts of HOMO and LUMO chemical actions that neglecting the correlation-exchange terms account as the potential chemical works of the valence shells when exchanging electrons with the environment. As an application the associated atomic electronegativity, hardness and chemical action scales are computed and discussed for each unified quantum picture with the help of Slater orbitals. The so called bosonic electronegativity and hardness characterizing the fermionic-bosonic mixtures on valence states emerge out and their associate atomic scales are computed. It follows that they display periodic albeit inverse trends than those expected from pure fermionic behavior. This approach may be found most useful when explaining the Bose-Einstein condensates and superconductivity of atoms through electronegativity and hardness concepts. Extension to molecular systems is prospected by employing the recursive rules for electronegativity and hardness abstracted from electronegativity equalization principle combined with electronegativity-hardness invariant. In this molecular framework the unified forms of electronegativity and hardness are used to complete the proposed bonding scenario based on equality and inequality electronegativity and hardness reactivity principles for a specific series of Lewis bases. New index for checking the maximum hardness condition is formulated and applied as well. This way, the complete set of global electronegativity-hardness indicators of reactivity of atoms and molecules for various physico-chemical conditions is formulated in an elegant analytical manner within the conceptual density functional theory.

Table of Contents:
Preface

1. Introduction

2. Basic Chemical Reactivity Principles

3. Chemical Action Principle

3.1. Hohenberg-Kohn Theorems

3.2. Chemical Action Principle through Total Energy Principle

3.3. Chemical Action through Total Energy [N, V] Representation

3.4. Chemical Action Concept and Its Functionals

4. Systematic Electronegativity and Hardness

4.1. Absolute and Chemical Electronegativity and Hardness

4.2. Local Limited Softness Effects

4.3. [N] - Representable Nonlocal Softness Effects

4.4. [N, V] - Representable Nonlocal Softness Effects

5. Atomic Electronegativity and Hardness

5.1. Computational Method

5.2. Results and Discussions

6. Molecular Electronegativity and Hardness

6.1. General Algorithm

6.2. Application to Chemical Reactions

7. Conclusion

Acknowledgements

Index

   Binding: Softcover
   Pub. Date: 2008
   ISBN: 978-1-60456-937-7
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Absolute and Chemical Electronegativity and Hardness