Conceptual Density Functional Theory

Conceptual Density Functional Theory and Its Application in the Chemical Domain

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Conceptual Density Functional Theory

Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Conceptual Density Functional Theory