1st Edition
Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set
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.
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity
Kinetic Energy Functionals of Electron Density and Pair Density
Debajit Chakraborty and Paul W. Ayers
Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators
Susmita Kar and S. P. Bhattacharyya
Isomorphic Local Hardness and Possible Local Version of Hard–Soft Acids–Bases Principle
Carlos Cárdenas and Patricio Fuentealba
Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms
N. H. March and G. G. N. Angilella
Energy Functionals for Excited States
M. K. Harbola, M. Hemanadhan, Md. Shamim, and P. Samal
Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory
Avijit Sen, Lan Cheng, and Debashis Mukherjee
Local Virial Theorem for Ensembles of Excited States
Á. Nagy
Information-Theoretic Probes of Chemical Bonds
Roman F. Nalewajski
Molecular Electrostatic Potentials: Some Observations
Peter Politzer and Jane S. Murray
Extending the Domain of Application of Constrained Density Functional Theory to Large Molecular Systems
Aurélien de la Lande, Dennis R. Salahub, and Andreas M. Köster
Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering
Ashis Kumar Nandy, Priya Mahadevan, and D. D. Sarma
Electronic Stress with Spin Vorticity
Akitomo Tachibana
Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory
Andreas K. Theophilou
Analysis of Generalized Gradient Approximation for Exchange Energy
José L. Gázquez, Jorge M. del Campo, Samuel B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto Vela
Intermolecular Interactions through Energy Decomposition: A Chemist’s Perspective
R. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and V. Subramanian
Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number
John P. Perdew
Quantum Similarity
Ramon Carbó-Dorca
Electronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 Molecule
Elisa Rebolini, Julien Toulouse, and Andreas Savin
Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard–Soft Acid–Base Principle
K. R. S. Chandrakumar, Rahul Kar, and Sourav Pal
First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials
S. Bhattacharya and G. P. Das
The Parameter I – A in Electronic Structure Theory
Robert G. Parr and Rudolph Pariser
Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2
S. H. Patil and K. D. Sen
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics
Theoretical Studies of Nucleation and Growth
Rakesh S. Singh, Mantu Santra, and Biman Bagchi
Transport Properties of Binary Mixtures of Asymmetric Particles: A Simulation Study
Snehasis Daschakraborty and Ranjit Biswas
Time-Dependent Density Functional Theoretical Methods for Nonperturbative Treatment of Multiphoton Processes of Many- Electron Molecular Systems in Intense Laser Fields
John T. Heslar, Dmitry A. Telnov, and Shih-I Chu
Symmetries and Conservation Laws in the Lagrangian Picture of Quantum Hydrodynamics
Peter Holland
Synchronization in Coupled Nonlinear Oscillators: Relevance to Neuronal Dynamics
Jane H. Sheeba, V. K. Chandrasekar, and M. Lakshmanan
Nonperturbative Dynamics of Molecules in Intense Few-Cycle Laser Fields: Experimental and Theoretical Progress
Deepak Mathur and Ashwani K. Tiwari
Selective Photodynamic Control of Bond Dissociation Using Optimal Initial Vibrational States
Bhavesh K. Shandilya, Manabendra Sarma, Vandana Kurkal- Siebert, Satrajit Adhikari, and Manoj K. Mishra
Theoretical Framework for Charge Carrier Mobility in Organic Molecular Solids
S. Mohakud, Ayan Datta, and S. K. Pati
Quantum Brownian Motion in a Spin-Bath
Sudarson Sekhar Sinha, Arnab Ghosh, Deb Shankar Ray, and Bidhan Chandra Bag
Excitation Energy Transfer from Fluorophores to Graphene
R. S. Swathi and K. L. Sebastian
Third Law of Thermodynamics Revisited for Spin-Boson Model
Sushanta Dattagupta and Aniket Patra
Mechanism of Chemical Reactions in Four Concepts
María Luisa Cerón, Soledad Gutiérrez-Oliva, Bárbara Herrera, and Alejandro Toro-Labbé
All-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide Anion
Jun Cheng and Michiel Sprik
Vibrational Spectral Diffusion and Hydrogen Bonds in Normal and Supercritical Water
Amalendu Chandra
Biography
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.