Concepts and Methods in Modern Theoretical Chemistry

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

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  • Includes rigorous theoretical foundations as well as applications of vital chemical significance
  • Introduces modern electronic structure theory to the readers
  • Provides authoritative accounts on different chemical reactivity descriptors written by experts and originators of the concepts
  • Presents different extensions of density functional theory, via spin-dependent situations and excited states
  • Describes various reactivity-related concepts like isomorphic local hardness, molecular electrostatic potentials, and spin vorticity


Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. 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.

This book covers a wide range of subjects, including discussions on the following topics:

  • DFT, particularly the functional and conceptual aspects
  • Excited states, molecular electrostatic potentials, and intermolecular interactions
  • General theoretical aspects and application to molecules
  • Clusters and solids, electronic stress, and electron affinity difference
  • The information theory and the virial theorem
  • New periodic tables
  • The role of the ionization potential

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 book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Table of Contents

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

Editor Bio(s)

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.

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