Conceptual Density Functional Theory of Chemical Reactivity
- Authors: Pratim K. Chattaraj1, Debesh R. Roy2
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View Affiliations Hide Affiliations1 Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302, India 2 Department of Applied Physics, S. V. National Institute of Technology, Surat 395007, India
- Source: Advances in Mathematical Chemistry and Applications: Volume 1 Revised Edition , pp 196-221
- Publication Date: October 2015
- Language: English
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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.
Hardbound ISBN:
9781681081984
Ebook ISBN:
9781681081977
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