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Author : David B. Cook
Publisher : Ellis Horwood
ISBN 13 :
Total Pages : 304 pages
Book Rating : 4.0/5 ( download)
Download or read book Structures and Approximations for Electrons in Molecules written by David B. Cook and published by Ellis Horwood. This book was released on 1978 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1475708874
Total Pages : 476 pages
Book Rating : 4.4/5 (757 download)
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author : P. Phariseau
Publisher : Springer Science & Business Media
ISBN 13 : 146842811X
Total Pages : 449 pages
Book Rating : 4.4/5 (684 download)
Download or read book Electrons in Finite and Infinite Structures written by P. Phariseau and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 449 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains the transcripts of the lectures presented at the NATO Advanced Study Institute on "Electrons in Finite and Infinite Structures," held at the State University of Ghent, Belgium, August 30-September 11, 1976. Over the last few years substantial progress has been made in the description and the understanding of the behavior of electrons in extended bodies. This includes the study of the energy spectrum of electrons in large molecules, perfect as well as imperfect crys tals, and disordered alloys. Not only local potential techniques but also the many-body aspects are discussed in detail. As atomic, molecular, and solid state physics involve common techniques and insights, we believe that physicists and chemists active in these fields have benefited from these lectures and the interchange of ideas during the course. The aim of the Institute was to familiarize young scientists in the field with the current state of the art and to indicate in which areas advances may be expected in the near future. The A.S.I. consisted of two parts: detailed instructional and review lectures over the whole period and some evening sessions where the partici pants were offered the opportunity to present their own work and discuss their ideas with senior scientists. Since the Institute took place a few weeks after Prof. Dr. John C. Slater was suddenly taken from our scientific community, it was a great honor for us to dedicate this course, on behalf of the organizing committee, to the late John C. Slater.
Author : Henry Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1468485415
Total Pages : 470 pages
Book Rating : 4.4/5 (684 download)
Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Author : David G. Pettifor
Publisher : Oxford University Press
ISBN 13 : 9780198517870
Total Pages : 259 pages
Book Rating : 4.5/5 (178 download)
Download or read book Bonding and Structure of Molecules and Solids written by David G. Pettifor and published by Oxford University Press. This book was released on 1995 with total page 259 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains the observed trends in the bonding and structure of molecules and solids within the models of the electronic structure. Emphasis is placed throughout on recent theoretical developments that link structural stability to the local topology or connectivity of the lattice through the moments of the electronic density of states. The chemically-intuitive Tight Binding approximation provides a unified treatment of the covalent bond in small molecules and extended solids, while the physically-intuitive Nearly-Free Electron approximation provides a natural description of the metallic bonds in sp-valent metals. Unlike the conventional reciprocal-space formulation of band theory, this modern real-space approach allows an immediate understanding of the origin of structural trends within the periodic table for the elements and the AB structure map for binary compounds. Although this unique book is aimed primarily at postgraduates in physics, chemistry, and materials science, a chapter on basic quantum mechanical concepts is included for those readers with little or no basic knowledge of the subject.
Author : Dunod Editeur
Publisher : World Scientific
ISBN 13 : 9814498939
Total Pages : 309 pages
Book Rating : 4.8/5 (144 download)
Download or read book Electronic Structure And Chemical Bonding written by Dunod Editeur and published by World Scientific. This book was released on 1996-09-20 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the problem of teaching the Electronic Structure and Chemical Bonding of atoms and molecules to high school and university students. It presents the outcomes of thorough investigations of some teaching methods as well as an unconventional didactical approach which were developed during a seminar for further training organized by the University of Bordeaux I for teachers of the physical sciences.The text is the result of a collective effort by eleven scientists and teachers: physicists and chemists doing research at the university or at the CRNS, university professors, and science teachers at high-school or university level.While remaining wide open to the latest discoveries of science, the text also offers a large number of problems along with their solutions and is illustrated by several pedagogic suggestions. It is intended for the use of teachers and students of physics, chemistry, and of the physical sciences in general.
Author :
Publisher :
ISBN 13 :
Total Pages : 223 pages
Book Rating : 4.:/5 (946 download)
Download or read book Electrons and Chemical Bonding written by and published by . This book was released on 1965 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Raymond Daudel
Publisher : Elsevier
ISBN 13 : 1483185745
Total Pages : 244 pages
Book Rating : 4.4/5 (831 download)
Download or read book Electronic Structure of Molecules written by Raymond Daudel and published by Elsevier. This book was released on 2017-10-11 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure of Molecules: Diatomic Molecules, Small Molecules, Saturated Hydrocarbons, Conjugated Molecules, Molecules of Biochemical Interest focuses on the study of the electronic structure of molecules and associated molecular properties. The publication first offers information on hydrogen ion-molecule and various kinds of molecular orbitals and helium atom and hydrogen molecule. Discussions focus on the method of linear combinations of atomic orbitals, method of the united atoms, and remarks on helium atom and hydrogen molecule. The text then elaborates on diatomic molecules and general problems in the structure of molecules. The book touches on molecules containing only cores and simple bonds and small molecules formed by simple bonds and unshared electrons. Topics include alicyclic paraffins and the idea of a simple bond, methane, molecules of ammonia and water in their equilibrium configurations, and relationship between electronic structure and the position of nuclei. The publication is a valuable source material for readers interested in the electronic structure of molecules.
Author : David L Andrews
Publisher : Morgan & Claypool Publishers
ISBN 13 : 1627052895
Total Pages : 131 pages
Book Rating : 4.6/5 (27 download)
Download or read book Molecular Photophysics and Spectroscopy written by David L Andrews and published by Morgan & Claypool Publishers. This book was released on 2014-09-01 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a fresh, photonâbased description of modern molecular spectroscopy and photophysics, with applications drawn from chemistry, biology, physics and materials science. The concise and detailed approach includes some of the most recent devel
Author : S. Wilson
Publisher : Courier Corporation
ISBN 13 : 0486150224
Total Pages : 305 pages
Book Rating : 4.4/5 (861 download)
Download or read book Electron Correlation in Molecules written by S. Wilson and published by Courier Corporation. This book was released on 2014-07-01 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules. Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equations from first principles is to provide an accurate quantitative prediction, reliable techniques for the theoretical determination of the effect of electron correlation on molecular properties are therefore important. To that end, this text explores molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, group theoretical aspects, the algebraic approximation, and truncation of expansions for expectation values.
Author : S. Fliszar
Publisher : Springer Science & Business Media
ISBN 13 : 1461255759
Total Pages : 210 pages
Book Rating : 4.4/5 (612 download)
Download or read book Charge Distributions and Chemical Effects written by S. Fliszar and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented in this monograph goes back to the fundamen tals in that it is exclusively based on interactions involving nuclear and electronic charges. Confining the study to molecules in their equilibrium geometry, the problem of molecular energies is reduced to its electrostatic aspects, explicitly involving local electron populations.
Author : D.E. Ellis
Publisher : Springer Science & Business Media
ISBN 13 : 9401104875
Total Pages : 321 pages
Book Rating : 4.4/5 (11 download)
Download or read book Density Functional Theory of Molecules, Clusters, and Solids written by D.E. Ellis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Author : Sven Josef Cyvin
Publisher :
ISBN 13 :
Total Pages : 544 pages
Book Rating : 4.:/5 (41 download)
Download or read book Molecular Structures and Vibrations written by Sven Josef Cyvin and published by . This book was released on 1972 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Graham Doggett
Publisher : Pergamon
ISBN 13 :
Total Pages : 194 pages
Book Rating : 4.F/5 ( download)
Download or read book The Electronic Structure of Molecules: Theory and Application to Inorganic Molecules written by Graham Doggett and published by Pergamon. This book was released on 1972 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201792
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author : Robert G. Parr
Publisher :
ISBN 13 :
Total Pages : 536 pages
Book Rating : 4.3/5 (97 download)
Download or read book The Quantum Theory of Molecular Electronic Structure written by Robert G. Parr and published by . This book was released on 1972 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Charles Alfred Coulson
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 110 pages
Book Rating : 4.:/5 (41 download)
Download or read book The Shape and Structure of Molecules written by Charles Alfred Coulson and published by Oxford University Press, USA. This book was released on 1973 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt:
