Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity

 Content: Front Cover; Contents; Series Preface; Foreword; Preface; Reminiscences; Editors; Contributors; An Interview with B. M. Deb; Chapter 1 --
 Kinetic Energy Functionals of Electron Density and Pair Density; Chapter 2 --
 Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators; Chapter 3 --
 Isomorphic Local Hardness and Possible Local Version of Hard-Soft Acids-Bases Principle; Chapter 4 --
 Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms; Chapter 5 --
 Energy Functionals for Excited States Chapter 6 --
 Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation TheoryChapter 7 --
 Local Virial Theorem for Ensembles of Excited States; Chapter 8 --
 Information-Theoretic Probes of Chemical Bonds; Chapter 9 --
 Molecular Electrostatic Potentials: Some Observations; Chapter 10 --
 Extending the Domain of Application of Constrained Density Functional Theory to Large Molecular Systems; Chapter 11 --
 Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering Chapter 12 --
 Electronic Stress with Spin VorticityChapter 13 --
 Single Determinantal Approximations: Hartree-Fock, Optimized Effective Potential Theory, Density Functional Theory; Chapter 14 --
 Analysis of Generalized Gradient Approximation for Exchange Energy; Chapter 15 --
 Intermolecular Interactions through Energy Decomposition: A Chemists' Perspective; Chapter 16 --
 Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number; Chapter 17 --
 Quantum Similarity Chapter 18 --
 Electronic Excitation Energies of Molecular Systems from the Bethe-Salpeter Equation: Example of the H2 MoleculeChapter 19 --
 Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle; Chapter 20 --
 First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials; Chapter 21 --
 The Parameter I --
 A in Electronic Structure Theory; Chapter 22 --
 Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ; Back Cover
 Abstract:             Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the followi