Ghosh S.K., Chattaraj P.K. (eds.) Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity

CRC Press, Taylor & Francis Group, 2013. XXXV, 450 p. — ISBN13: 978-1-4665-0531-5 (eBook - PDF).Features
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 vorticityConcepts 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.Kinetic Energy Functionals of Electron Density and Pair Density
Debajit Chakraborty and Paul W. AyersQuantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators
Susmita Kar and S. P. BhattacharyyaIsomorphic Local Hardness and Possible Local Version of Hard–Soft Acids–Bases Principle
Carlos Cárdenas and Patricio FuentealbaQuantum 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. AngilellaEnergy Functionals for Excited States
M. K. Harbola, M. Hemanadhan, Md. Shamim, and P. SamalBenchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory
Avijit Sen, Lan Cheng, and Debashis MukherjeeLocal Virial Theorem for Ensembles of Excited States
Á. NagyInformation-Theoretic Probes of Chemical Bonds
Roman F. NalewajskiMolecular Electrostatic Potentials: Some Observations
Peter Politzer and Jane S. MurrayExtending the Domain of Application of Constrained Density Functional Theory to Large Molecular Systems
Aurélien de la Lande, Dennis R. Salahub, and Andreas M. KösterSpin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering
Ashis Kumar Nandy, Priya Mahadevan, and D. D. SarmaElectronic Stress with Spin Vorticity
Akitomo TachibanaSingle Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory
Andreas K. TheophilouAnalysis of Generalized Gradient Approximation for Exchange Energy
José L. Gázquez, Jorge M. del Campo, Samuel B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto VelaIntermolecular Interactions through Energy Decomposition: A Chemist’s Perspective
R. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and V. SubramanianPerfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number
John P. PerdewQuantum Similarity
Ramon Carbó-DorcaElectronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 Molecule
Elisa Rebolini, Julien Toulouse, and Andreas SavinSemiquantitative 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 PalFirst-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials
S. Bhattacharya and G. P. DasThe Parameter I – A in Electronic Structure Theory
Robert G. Parr and Rudolph PariserUncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2
S. H. Patil and K. D. Sen