Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set: Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity

489 Pages·2013·16.85 MB·English

by  Swapan Kumar Ghosh

Atoms, Molecules, and Clusters
CHEMISTRY
CONCEPTS AND
METHODS IN MODERN CONCEPTS AND
THEORETICAL CHEMISTRY
METHODS IN MODERN
ELECTRONIC STRUCTURE AND REACTIVITY
THEORETICAL CHEMISTRY
Concepts and Methods in Modern Theoretical Chemistry: Electronic
ELECTRONIC STRUCTURE AND REACTIVITY
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 senior
graduate students, experienced researchers will also find interesting new insights
in these experts’ perspectives. This comprehensive book provides an invaluable EDITED BY
resource toward understanding the whole gamut of atoms, molecules, and clusters.
Swapan Kumar Ghosh
K14558 Pratim Kumar Chattaraj
ISBN: 978-1-4665-0528-5
90000
9 781466 505285
K14558_Cover_mech.indd 1 1/14/13 11:20 AM

ConCepts and
Methods in Modern
theoretiCal CheMistry
ElEctronic structurE and rEactivity
A , m , c
toms olecules And lusters
Structure, Reactivity, and Dynamics
Series Editor: Pratim Kumar Chattaraj
Aromaticity and Metal Clusters
Edited by Pratim Kumar Chattaraj
Concepts and Methods in Modern Theoretical Chemistry:
Electronic Structure and Reactivity
Edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj
Concepts and Methods in Modern Theoretical Chemistry:
Statistical Mechanics
Edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj
Quantum Trajectories
Edited by Pratim Kumar Chattaraj
Atoms, Molecules, and Clusters
ConCepts and
Methods in Modern
theoretiCal CheMistry
ElEctronic structurE and rEactivity
EditEd by
Swapan Kumar Ghosh
Pratim Kumar Chattaraj
Boca Raton London New York
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Contents
Series Preface ............................................................................................................ix
Foreword ...................................................................................................................xi
Preface....................................................................................................................xiii
Reminiscences .........................................................................................................xv
Editors .....................................................................................................................xix
Contributors ............................................................................................................xxi
An Interview with B. M. Deb ................................................................................xxv
Chapter 1 Kinetic Energy Functionals of Electron Density and Pair Density .....1
Debajit Chakraborty and Paul W. Ayers
Chapter 2 Quantum Adiabatic Switching and Supersymmetric Approach
to Excited States of Nonlinear Oscillators .........................................43
Susmita Kar and S. P. Bhattacharyya
Chapter 3 Isomorphic Local Hardness and Possible Local Version of
Hard–Soft Acids–Bases Principle ......................................................65
Carlos Cárdenas and Patricio Fuentealba
Chapter 4 Quantum Chemistry of Highly Symmetrical Molecules and
Free-Space Clusters, Plus Almost Spherical Cages of C and
B Atoms ..............................................................................................79
N. H. March and G. G. N. Angilella
Chapter 5 Energy Functionals for Excited States ...............................................99
M. K. Harbola, M. Hemanadhan, Md. Shamim, and P. Samal
Chapter 6 Benchmark Studies of Spectroscopic Parameters for
Hydrogen Halide Series via Scalar Relativistic State-Specific
Multireference Perturbation Theory ................................................119
Avijit Sen, Lan Cheng, and Debashis Mukherjee
Chapter 7 Local Virial Theorem for Ensembles of Excited States ...................135
Á. Nagy
v
vi Contents
Chapter 8 Information-Theoretic Probes of Chemical Bonds ..........................143
Roman F. Nalewajski
Chapter 9 Molecular Electrostatic Potentials: Some Observations ..................181
Peter Politzer and Jane S. Murray
Chapter 10 Extending the Domain of Application of Constrained Density
Functional Theory to Large Molecular Systems ..............................201
Aurélien de la Lande, Dennis R. Salahub, and Andreas M. Köster
Chapter 11 Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital
Ordering ...........................................................................................221
Ashis Kumar Nandy, Priya Mahadevan, and D. D. Sarma
Chapter 12 Electronic Stress with Spin Vorticity ...............................................235
Akitomo Tachibana
Chapter 13 Single Determinantal Approximations: Hartree–Fock, Optimized
Effective Potential Theory, Density Functional Theory ....................253
Andreas K. Theophilou
Chapter 14 Analysis of Generalized Gradient Approximation for Exchange
Energy ..............................................................................................295
José L. Gázquez, Jorge M. del Campo, Samuel B. Trickey,
Rodrigo J. Alvarez-Mendez, and Alberto Vela
Chapter 15 Intermolecular Interactions through Energy Decomposition:
A Chemist’s Perspective ...................................................................313
R. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and
V. Subramanian
Chapter 16 Perfectly Periodic Table of Elements in Nonrelativistic Limit of
Large Atomic Number .....................................................................345
John P. Perdew
Chapter 17 Quantum Similarity .........................................................................349
Ramon Carbó-Dorca
Contents vii
Chapter 18 Electronic Excitation Energies of Molecular Systems from the
Bethe–Salpeter Equation: Example of the H Molecule ..................367
2
Elisa Rebolini, Julien Toulouse, and Andreas Savin
Chapter 19 Semiquantitative Aspects of Density-Based Descriptors and
Molecular Interactions: A More Generalized Local Hard–Soft
Acid–Base Principle .........................................................................391
K. R. S. Chandrakumar, Rahul Kar, and Sourav Pal
Chapter 20 First-Principles Design of Complex Chemical Hydrides as
Hydrogen Storage Materials .............................................................415
S. Bhattacharya and G. P. Das
Chapter 21 The Parameter I – A in Electronic Structure Theory .......................431
Robert G. Parr and Rudolph Pariser
Chapter 22 Uncertainty and Entropy Properties for Coulomb and Simple
ar2
Harmonic Potentials Modified by ........................................441
1+br2
S. H. Patil and K. D. Sen