Concepts and Methods in Modern Theoretical Chemistry

Electronic Structure and Reactivity

Swapan Kumar Ghosh, Pratim Kumar Chattaraj

• Publisher: CRC Press
• Year: 2016
• ISBN:
  9781466505315
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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 co

Table of contents

• 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 Theory
• Chapter 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 Vorticity
• Chapter 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 Molecule
• Chapter 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