1st Edition

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

    856 Pages
    by CRC Press

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    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


    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.