Concepts and Methods in Modern Theoretical Chemistry

Electronic Structure and Reactivity

Swapan Kumar Ghosh, Pratim Kumar Chattaraj

• Publisher: CRC Press
• Year: 2016
• eBook ISBN: 9781040221389
• Topic: Physical Sciences
• Subtopic: Condensed Matter

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

• Cover
• Half Title
• Frontmatter
• Title Page
• Copyright Page
• Contents
• Series Preface
• Foreword
• Preface
• Reminiscences
• Editors
• Contributors
• An Interview with B. M. Deb
• 1: Kinetic Energy Functionals of Electron Density and Pair Density
• 2: Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators
• 3: Isomorphic Local Hardness and Possible Local Version of Hard–soft AcidsBases Principle
• 4: Quantum Chemistry of Highly Symmetrical Molecules and FreeSpace Clusters, Plus Almost Spherical Cages of C and B Atoms
• 5: Energy Functionals for Excited States
• 6: Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic StateSpecific Multireference Perturbation Theory*
• 7: Local Virial Theorem for Ensembles of Excited States*
• 8: Information-Theoretic Probes of Chemical Bonds
• 9: Molecular Electrostatic Potentials Some Observations
• 10: Extending the Domain of Application of Constrained Density Functional Theory to Large Molecular Systems
• 11: Spin and Orbital Physics of Alkali Superoxides p-Band Orbital Ordering
• 12: Electronic Stress with Spin Vorticity
• 13: Single Determinantal Approximations Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory
• 14: Analysis of Generalized Gradient Approximation for Exchange Energy*
• 15: Intermolecular Interactions through Energy Decomposition A Chemists’ Perspective*
• 16: Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number*
• 17: Quantum Similarity
• 18: Electronic Excitation Energies of Molecular Systems from the BetheSalpeter Equation Example of the H2 Molecule
• 19: Semiquantitative Aspects of DensityBased Descriptors and Molecular Interactions A More Generalized Local Hard–soft AcidBase Principle
• 20: First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials
• 21: The Parameter I-A in Electronic Structure Theory*
• 22: Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar21+br2