Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

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“Advances in Mathematical Chemistry and Applications, Volume 1 (revised edition)” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical ...
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Conceptual Density Functional Theory of Chemical Reactivity

Pp. 196-221 (26)

Pratim K. Chattaraj and Debesh R. Roy

Abstract

A rudimentary treatment of density functional theory (DFT) is presented in this article. Various global and local reactivity descriptors are defined within the broad framework of conceptual DFT. A theory of chemical reactivity is developed in terms of these descriptors and the associated electronic structure principles.

Keywords:

Density Functional Theory (DFT), chemical reactivity, electronegativity, chemical potential, chemical hardness, chemical softness, polarizability, electrophilicity index, Fukui function, local softness, local hardness, philicity, electronegativity equalization principle, HSAB principle, maximum hardness principle, minimum polarizability principle, minimum electrophilicity principle, minimum magnetizability principle, electrophilicity equalization principle, Quantum Fluid Dynamics (QFD), Time Dependent Density Functional Theory (TDDFT), Quantum Fluid Density Functional Theory (QFDFT).

Affiliation:

Department of Chemistry, Indian Institute of Technology, Kharagpur – 721 302, India.