Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

ISBN-13: 9781466506237 / Angielski / Twarda / 2013 / 856 str.

Swapan Kumar Ghosh; Pratim Kumar Chattaraj

Opis

Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functional theory (DFT), and molecular simulation can be used to describe, understand, and predict electronic structure, chemical reactivity, and dynamics.
The first book focuses on the electronic structure and reactivity of many-electron systems, and the second book deals with the statistical mechanical treatment of collections of such systems. Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity includes articles on DFT, particularly the functional and conceptual aspects, excited states, molecular electrostatic potentials, intermolecular interactions, general theoretical aspects, application to molecules, clusters and solids, electronic stress, the information theory, the virial theorem, new periodic tables, the role of the ionization potential, electron affinity difference, and more.
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics includes chapters on time-dependent DFT, quantum fluid dynamics (QFD), photodynamic control, nonlinear dynamics, molecules in laser fields, charge carrier mobility, excitation energy transfer, chemical reactions, quantum Brownian motion, the third law of thermodynamics, transport properties, and nucleation. Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts perspectives. This comprehensive set provides an invaluable guide toward understanding the whole gamut of atoms, molecules, and clusters."

Spis treści

Electronic Structure and Reactivity: 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. Statistical Mechanics: Theoretical Studies of Nucleation and Growth. Transport Properties of Binary Mixtures of Asymmetric Particles: A Simulation Study. Time-Dependent Density Functional Theoretical Methods for Nonperturbative Treatment of Multiphoton Processes of Many- Electron Molecular Systems in Intense Laser Fields. Symmetries and Conservation Laws in the Lagrangian Picture of Quantum Hydrodynamics. Synchronization in Coupled Nonlinear Oscillators: Relevance to Neuronal Dynamics. Nonperturbative Dynamics of Molecules in Intense Few-Cycle Laser Fields: Experimental and Theoretical Progress. Selective Photodynamic Control of Bond Dissociation Using Optimal Initial Vibrational States. Theoretical Framework for Charge Carrier Mobility in Organic Molecular Solids. Quantum Brownian Motion in a Spin-Bath. Excitation Energy Transfer from Fluorophores to Graphene. Third Law of Thermodynamics Revisited for Spin-Boson Model. Mechanism of Chemical Reactions in Four Concepts. All-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide Anion. Vibrational Spectral Diffusion and Hydrogen Bonds in Normal and Supercritical Water.

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.