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

ISBN-13: 9780367380328 / Angielski / Miękka / 2019 / 498 str.

Swapan Kumar Ghosh; Pratim Kumar Chattaraj

Opis

Offering chapters written by experts in their fields, this book focuses on the electronic structures and reactivities of atoms and molecules. 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. Paying particular attention to current trends in the field, this book introduces modern electronic structure theory to the readers and describes various reactivity-related concepts like isomorphic local hardness, molecular electrostatic potentials, and spin vorticity.

Spis treści

Kinetic Energy Functionals of Electron Density and Pair Density. Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators. Isomorphic Local Hardness and Possible Local Version of Hard–Soft Acids–Bases Principle. Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms. Energy Functionals for Excited States. Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory. Local Virial Theorem for Ensembles of Excited States. Information-Theoretic Probes of Chemical Bonds. Molecular Electrostatic Potentials: Some Observations. Extending the Domain of Application of Constrained Density Functional Theory to Large . Molecular Systems. Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering. Electronic Stress with Spin Vorticity. Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory. Analysis of Generalized Gradient Approximation for Exchange Energy. Intermolecular Interactions through Energy Decomposition: A Chemist’s Perspective. Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number. Quantum Similarity. Electronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 Molecule. Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard–Soft Acid–Base Principle. First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials. The Parameter I – A in Electronic Structure Theory. Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar²/1+br².

O autorze

Swapan Kumar Ghosh earned a B.S. (Honors) and an M.S. from the University of Burdwan, Bardhaman, India, and a Ph.D. from the Indian Institute of Technology, Bombay. He did postdoctoral research at the University of North Carolina, Chapel Hill. Dr. Ghosh is currently a senior scientist with the Bhabha Atomic Research Centre (BARC), Mumbai, India, and head of its theoretical chemistry section. He is also a senior professor and dean-academic (Chemical Sciences, BARC) of the Homi Bhabha National Institute, Department of Atomic Energy (DAE), India, and an adjunct professor with the University of Mumbai–DAE Centre of Excellence in Basic Sciences, India. Dr. Ghosh’s research interests are theoretical chemistry, computational materials science, and soft condensed matter physics.

Pratim Kumar Chattaraj earned a B.S. (Honors) and an M.S. from Burdwan University and a Ph.D. from the Indian Institute of Technology (IIT), Bombay, and then joined the faculty of the IIT, Kharagpur. He is now a professor with the Department of Chemistry and also the convener of the Center for Theoretical Studies there. He visited the University of North Carolina, Chapel Hill, as a postdoctoral research associate and several other universities throughout the world as a visiting professor. Apart from teaching, Professor Chattaraj is involved in research on density functional theory, the theory of chemical reactivity, aromaticity in metal clusters, ab initio calculations, quantum trajectories, and nonlinear dynamics. He has been invited to deliver special lectures at several international conferences and to contribute chapters to many edited volumes.