Electron Densities in Molecular and Molecular Orbitals

Author: J.R. Van Wazer
Publisher: Elsevier
ISBN: 032316112X
Format: PDF, ePub, Docs
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Electron Densities in Molecules and Molecular Orbitals aims to explain the subject of molecular orbitals without having to rely much on its mathematical aspect, making it more approachable to those who are new to quantum chemistry. The book covers topics such as orbitals in quantum-chemical calculations; electronic ionizations and transitions; molecular-orbital change distributions; orbital transformations and calculations not involving orbitals; and electron densities and shapes in atoms and molecules. Also included in the book are the cross-sectional plots of electron densities of compounds such as organic compounds like methane, ethane, and ethylene; monomeric lithium fluoride and monomeric methyl lithium; hydrogen cyanide and methinophosphide; and monomeric borane and diborane. The text is recommended for those who have begun taking an interest in quantum chemistry but do not wish to deal yet with the mathematics part of the subject.

Theoretical Foundations of Electron Spin Resonance

Author: John E. Harriman
Publisher: Academic Press
ISBN: 1483191664
Format: PDF, Mobi
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Theoretical Foundations of Electron Spin Resonance deals with the theoretical approach to electron paramagnetic resonance. The book discusses electron spin resonance in applications related to polyatomic, probably organic, free radicals in condensed phases. The book also focuses on essentially static phenomena, that is, the description and determination of stationary-state energy levels. The author reviews the Dirac theory of the electron in which a four-component wave function is responsible for the behavior of the electron. The author then connects this theory with the nonrelativistic wave function theory. The book also addresses the relationship between spin Hamiltonian parameters and observable energy levels, as well as the expressions for specific spin Hamiltonian parameters concerning operators and wave functions. The book discusses wave- functions for open-shell systems; as well as how to extract values of spin Hamiltonian from information related to wave functions. The author then examines empirically adjusted parameters that can determine the wave function itself. This book can prove valuable for scientists involved with nuclear physics, molecular physics, and researchers in chemical physics.

Experimental Methods in Catalytic Research

Author: Robert B. Anderson
Publisher: Academic Press
ISBN: 1483191400
Format: PDF, Kindle
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Experimental Methods in Catalytic Research, Volume I provides a useful account of procedures in various areas of catalytic research. This book describes the method and its fundamental principles, the apparatus used, the data obtained and their interpretation, and the account of the special problems related to catalytic research. Organized into 11 chapters, this volume begins with an overview of the kinetic phenomena such as quantitative studies of reaction rate and factors influencing rate. This text then examines the general properties that are of major importance to catalysis since catalytic rates depend mainly on available active surface. Other chapters consider the detailed mechanism of any catalytic reaction, which include the electronic structure of the chemisorption bond. This book discusses as well several experimental methods developed to study surface reactions under highly idealized conditions. The final chapter deals with the phenomenon associated with the spin of an electron. This book is a valuable resource for chemical engineers.

The Scattering of Light and Other Electromagnetic Radiation

Author: Milton Kerker
Publisher: Academic Press
ISBN: 1483191745
Format: PDF
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The Scattering of Light and Other Electromagnetic Radiation discusses the theory of electromagnetic scattering and describes some practical applications. The book reviews electromagnetic waves, optics, the interrelationships of main physical quantities and the physical concepts of optics, including Maxwell's equations, polarization, geometrical optics, interference, and diffraction. The text explains the Rayleigh2 theory of scattering by small dielectric spheres, the Bessel functions, and the Legendre functions. The author also explains how the scattering functions for a homogenous sphere change depending on different physical parameters such as the optical size, the complex refractive index, and the angle of observation. The author addresses the assignment of a complex dielectric constant and a corresponding refractive index to plasma when an alternating electrical field is applied that will make the plasma exhibit conductivity and polarization. In a liquid, the author points out that the intensity of scattering is one or two orders of magnitude less than that found in a gaseous system; he explains that the molecules are no longer acting as incoherent nor as randomly located scatterers. This book can be useful for physicists, chemists, biochemists, and engineers whose work includes research utilizing light scattering in the study of certain gases, pure liquids, molecular solutions, macromolecules, polymers, and glass.

Density Functional Theory of Atoms and Molecules

Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 9780195357738
Format: PDF, Kindle
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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Orbital Interactions in Chemistry

Author: Thomas A. Albright
Publisher: John Wiley & Sons
ISBN: 1118558251
Format: PDF, ePub
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Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developing models and reviewing molecular orbital theory. Next, the book explores orbitals in the organic-main group as well as in solids. Lastly, the book examines orbital interaction patterns that occur in inorganic–organometallic fields as well as cluster chemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised and updated with new discoveries and computational tools since the publication of the first edition more than twenty-five years ago. Among the new content, readers will find: Two new chapters dedicated to surface science and magnetic properties Additional examples of quantum calculations, focusing on inorganic and organometallic chemistry Expanded treatment of group theory New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers to test their grasp of new concepts as they progress through the text. Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for both researchers and students in organic, inorganic, solid state, materials, and computational chemistry. All readers will discover the underlying structure that unites all disciplines in chemistry.

The VSEPR Model of Molecular Geometry

Author: Ronald J Gillespie
Publisher: Courier Corporation
ISBN: 0486310523
Format: PDF, Mobi
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Valence Shell Electron Pair Repulsion (VSEPR) theory is a simple technique for predicting the geometry of atomic centers in small molecules and molecular ions. This authoritative reference was written by Istvan Hartiggai and the developer of VSEPR theory, Ronald J. Gillespie. In addition to its value as a text for courses in molecular geometry and chemistry, it constitutes a classic reference for professionals. Starting with coverage of the broader aspects of VSEPR, this volume narrows its focus to a succinct survey of the methods of structural determination. Additional topics include the applications of the VSEPR model and its theoretical basis. Helpful data on molecular geometries, bond lengths, and bond angles appear in tables and other graphics.

Pericyclic Reactions

Author: Alan P. Marchand
Publisher: Academic Press
ISBN: 1483218651
Format: PDF, Mobi
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Pericyclic Reactions,Volume 35-II covers the theoretical approaches to pericyclic reactions and reviews of pericyclic reactions of reactive intermediates and of particular reaction types. The book discusses some of the experimental approaches used to establish the authenticity of an apparent pericyclic reaction; the transient and observable carbocation rearrangements; and orbital symmetry interactions which are “extra stabilizing or destabilizing. The text then describes the pericyclic reactions of cumulenes; the cheletropic reactions; the applications of frontier molecular orbital theory to pericyclic reactions. A general theoretical model accommodating concerted reaction profiles for forbidden thermal reactions is also encompassed. Chemists and people involved in the study of pericyclic reactions will find the book invaluable.