Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set  book cover
1st Edition

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

ISBN 9781466506237
Published February 26, 2013 by CRC Press
856 Pages

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Book Description

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.

Table of Contents

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

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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.