Electron Density Distributions In Molecules PDF Download

Author: F. L. Hirshfeld
Publisher: CRC Press
ISBN: 9782881248146
Category : Science
Languages : en
Pages : 82

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Author: Walter R. Johnson
Publisher: Springer Science & Business Media
ISBN: 3540680136
Category : Science
Languages : en
Pages : 318

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Book Description
This book provides a hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrödinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. The book also contains numerical methods for solving the Schrödinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations.

Author: Chérif F. Matta
Publisher: John Wiley & Sons
ISBN: 352762922X
Category : Science
Languages : en
Pages : 978

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Book Description
Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).

Author: Ronald J Gillespie
Publisher: Courier Corporation
ISBN: 0486310523
Category : Science
Languages : en
Pages : 274

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Book Description
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.

Author: Chérif F. Matta
Publisher: John Wiley & Sons
ISBN: 3527307486
Category : Science
Languages : en
Pages : 567

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Book Description
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Author: Roman F Nalewajski
Publisher: Elsevier
ISBN: 0080459749
Category : Science
Languages : en
Pages : 463

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Book Description
As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory

Author: Philip Coppens
Publisher: International Union of Crystallography
ISBN: 0195356942
Category : Science
Languages : en
Pages : 373

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Book Description
This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.

Author: J.R. Van Wazer
Publisher: Elsevier
ISBN: 032316112X
Category : Science
Languages : en
Pages : 117

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Book Description
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.

Author: Richard F. W. Bader
Publisher: Oxford University Press on Demand
ISBN: 9780198558651
Category : Science
Languages : en
Pages : 438

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Book Description
The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.

Author: V.G Tsirelson
Publisher: CRC Press
ISBN: 9780750302845
Category : Science
Languages : en
Pages : 544

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Book Description
Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.