The Atom Atom Potential Method
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The Atom Atom Potential Method
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Author : Alexander J. Pertsin
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The Atom Atom Potential Method written by Alexander J. Pertsin and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The history of physics furnishes many examples of how a simple semiem pirical method, essentially based on intuitive considerations, may prove to be much more successful than a rigorous theoretical approach. A pertinent example is the method of atom-atom potentials, which treats the intermolec ular interactions between polyatomic molecules in terms of pairwise inter actions between their constituent atoms. Despite a few conceptual short comings, the method provides a fairly reliable practical means of handling, on a microscopic level, a wide range of problems that arise in the solid-state physics and chemistry of organic compounds. This monograph is an attempt to generalize the experience gained in the past twenty years in interpreting the static and dynamic properties of organic molecular solids in terms of atom-atom potentials. It embraces nearly all aspects of the application of the method, including an evaluation of cohesive energies, equilibrium crystal structures, phonon spectra, ther modynamic functions, and crystal defects. Many related topics such as the effect of the crystal field on molecular conformation, the determination of crystal structures from raw diffraction data, and the problem of polymor phic transitions are also discussed. We believe that this book will be of use to researchers in solid-state physics, chemistry, crystallography, physical chemistry, and polymer chem istry. It also gives us an opportunity to acknowledge our indebtedness to those who sent us published as well as unpublished information and sugges tions, including A.T. Amos, E.L. Bokhenkov, H. Bonadeo, R.K. Boyd, C.P.
Interatomic Potentials
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Author : Iam Torrens
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Interatomic Potentials written by Iam Torrens and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Interatomic Potentials provides information pertinent to the fundamental aspects of the interaction between atoms. This book discusses the theory of interatomic forces or potentials, which deals with the complicated problem of many-body interactions. Organized into 10 chapters, this book begins with an overview of the physical principles behind a range of atomic interactions and show how they can be applied to some atomic problems. This text then examines some of the theories of the atom that employ various approximate methods to simplify the many-body problem and estimate it potential energy. Other chapters consider the application of computer techniques to atomic problems. This book discusses as well the general principles and the particular types of pair interactions based on the pseudopotential method. The final chapter deals with some applications of interatomic potentials. This book is a valuable resource for graduate students, research workers, and teachers. Atomic and solid state physicists will also find this book useful.
Computational Atomic Physics
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Author : Klaus Bartschat
language : en
Publisher: Springer
Release Date : 2013-06-29
Computational Atomic Physics written by Klaus Bartschat and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Computational Atomic Physics deals with computational methods for calculating electron (and positron) scattering from atoms and ions, including elastic scattering, excitation, and ionization processes. Each chapter is divided into abstract, theory, computer program with sample input and output, summary, suggested problems, and references. An MS-DOS diskette is included, which holds 11 programs covering the features of each chapter and therefore contributing to a deeper understanding of the field. Thus the book provides a unique practical application of advanced quantum mechanics.
Zero Range Potentials And Their Applications In Atomic Physics
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Author : Yu.N. Demkov
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Zero Range Potentials And Their Applications In Atomic Physics written by Yu.N. Demkov and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
Variational Methods In Electron Atom Scattering Theory
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Author : Robert K. Nesbet
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
Variational Methods In Electron Atom Scattering Theory written by Robert K. Nesbet and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Science categories.
The investigation of scattering phenomena is a major theme of modern physics. A scattered particle provides a dynamical probe of the target system. The practical problem of interest here is the scattering of a low energy electron by an N-electron atom. It has been difficult in this area of study to achieve theoretical results that are even qualitatively correct, yet quantitative accuracy is often needed as an adjunct to experiment. The present book describes a quantitative theoretical method, or class of methods, that has been applied effectively to this problem. Quantum mechanical theory relevant to the scattering of an electron by an N-electron atom, which may gain or lose energy in the process, is summarized in Chapter 1. The variational theory itself is presented in Chapter 2, both as currently used and in forms that may facilitate future applications. The theory of multichannel resonance and threshold effects, which provide a rich structure to observed electron-atom scattering data, is presented in Chapter 3. Practical details of the computational implementation of the variational theory are given in Chapter 4. Chapters 5 and 6 summarize recent appli cations of the variational theory to problems of experimental interest, with many examples of the successful interpretation of complex structural fea tures observed in scattering experiments, and of the quantitative prediction of details of electron-atom scattering phenomena.
The Gaussian Approximation Potential
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Author : Albert Bartók-Pártay
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-07-27
The Gaussian Approximation Potential written by Albert Bartók-Pártay and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-27 with Science categories.
Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.
Atom Molecule Collision Theory
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Author : Richard Barry Bernstein
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Atom Molecule Collision Theory written by Richard Barry Bernstein and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be "understood" from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This "coming together" of the subject (and, incidentally, of physicists and chemists !), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.
Advanced Materials 93
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Author : T Matsumoto
language : en
Publisher: Newnes
Release Date : 2012-12-02
Advanced Materials 93 written by T Matsumoto and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Technology & Engineering categories.
Computations, Glassy Materials, Microgravity and Non-Destructive Testing is a compilation of the papers presented during the Third IUMRS International Conference on Advanced Materials International Union of The Materials Research Societies that discussed the concepts and methods behind glassy materials. The book is divided into parts. Part 1 tackles the progresses in sol-gel science and technology; the reaction mechanisms of ormosils and effects of ultrasonic irradiation; and the preparation of different glasses and their properties. Part 2 covers topics such as the neural network system for the identification of materials; the use of computers for simulations of many-body systems; computer system for meeting the supercomputing needs of materials; quality control of materials information by knowledge base; and the development of knowledgebase system for computer-assisted alloy design. Part 3 deals with the properties of different materials, the concepts, and the techniques behind them, and Part 4 discusses the non-destructive evaluation. The text is recommended for chemists and engineers in the field of materials science, especially those who wish to know more about the progress in its field of research.
Self Consistent Fields In Atoms
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Author : N. H. March
language : en
Publisher: Elsevier
Release Date : 2016-06-28
Self Consistent Fields In Atoms written by N. H. March and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-28 with Science categories.
Self-Consistent Fields in Atoms: Hartree and Thomas-Fermi atoms centers on atomic properties- energy levels, binding energies, how atoms scatter X-rays, what magnetic properties they have, and so on. This book is organized into two parts. Part I contains topics including central field wave functions and angular momentum operators; concept of self-consistent field; Thomas-Fermi atom; energies of atoms and ions; X-ray scattering and electron densities in atoms; and relativistic effects in heavy atoms. Part II discusses the wave mechanics of an atom with a non-Coulomb central field; the calculation of atomic fields; a statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic system of elements; and a simplification of the Hartree-Fock method.
Wkb Approximation In Atomic Physics
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Author : Boris Mikhailovich Karnakov
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-08-28
Wkb Approximation In Atomic Physics written by Boris Mikhailovich Karnakov and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-08-28 with Science categories.
This book has evolved from lectures devoted to applications of the Wentzel - Kramers – Brillouin- (WKB or quasi-classical) approximation and of the method of 1/N −expansion for solving various problems in atomic and nuclear physics. The intent of this book is to help students and investigators in this field to extend their knowledge of these important calculation methods in quantum mechanics. Much material is contained herein that is not to be found elsewhere. WKB approximation, while constituting a fundamental area in atomic physics, has not been the focus of many books. A novel method has been adopted for the presentation of the subject matter, the material is presented as a succession of problems, followed by a detailed way of solving them. The methods introduced are then used to calculate Rydberg states in atomic systems and to evaluate potential barriers and quasistationary states. Finally, adiabatic transition and ionization of quantum systems are covered.