The Atom Atom Potential Method

Author : Alexander J. Pertsin,Alexander I. Kitaigorodsky
Publisher : Springer Science & Business Media
Page : 404 pages
File Size : 40,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642827129

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The Atom-Atom Potential Method by Alexander J. Pertsin,Alexander I. Kitaigorodsky Pdf

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 It also gives us an opportunity to acknowledge our indebtedness to those who sent us published as well as unpublished information and sugges tions, including A.T. Amos, E.L. Bokhenkov, H. Bonadeo, R.K. Boyd, C.P.

Author : Richard Barry Bernstein
Publisher : Springer Science & Business Media
Page : 785 pages
File Size : 41,6 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781461329138

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Atom - Molecule Collision Theory by Richard Barry Bernstein Pdf

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.

Author : T Matsumoto
Publisher : Newnes
Page : 809 pages
File Size : 50,7 Mb
Release : 2012-12-02
Category : Technology & Engineering
ISBN : 9780444601155

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Advanced Materials '93 by T Matsumoto Pdf

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.

Author : Robert K. Nesbet
Publisher : Springer Science & Business Media
Page : 234 pages
File Size : 40,9 Mb
Release : 2013-11-21
Category : Science
ISBN : 9781468484311

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Variational Methods in Electron-Atom Scattering Theory by Robert K. Nesbet Pdf

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.

Author : Dzevad Belkic
Publisher : CRC Press
Page : 432 pages
File Size : 42,9 Mb
Release : 2008-11-13
Category : Science
ISBN : 158488729X

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Quantum Theory of High-Energy Ion-Atom Collisions by Dzevad Belkic Pdf

One of the Top Selling Physics Books according to YBP Library Services Suitable for graduate students, experienced researchers, and experts, this book provides a state-of-the-art review of the non-relativistic theory of high-energy ion-atom collisions. Special attention is paid to four-body interactive dynamics through the most important theoretical methods available to date by critically analyzing their foundation and practical usefulness relative to virtually all the relevant experimental data. Fast ion-atom collisions are of paramount importance in many high-priority branches of science and technology, including accelerator-based physics, the search for new sources of energy, controlled thermonuclear fusion, plasma research, the earth’s environment, space research, particle transport physics, therapy of cancer patients by heavy ions, and more. These interdisciplinary fields are in need of knowledge about many cross sections and collisional rates for the analyzed fast ion-atom collisions, such as single ionization, excitation, charge exchange, and various combinations thereof. These include two-electron transitions, such as double ionization, excitation, or capture, as well as simultaneous electron transfer and ionization or excitation and the like—all of which are analyzed in depth in this book. Quantum Theory of High-Energy Ion-Atom Collisions focuses on multifaceted mechanisms of collisional phenomena with heavy ions and atoms at non-relativistic high energies.

Author : S.G. Karshenboim,F.S. Pavone,F. Bassani,M. Inguscio,T.W. Hänsch
Publisher : Springer Science & Business Media
Page : 778 pages
File Size : 51,9 Mb
Release : 2001-06-20
Category : Science
ISBN : 9783540419358

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The Hydrogen Atom by S.G. Karshenboim,F.S. Pavone,F. Bassani,M. Inguscio,T.W. Hänsch Pdf

For more than a century, studies of atomic hydrogen have been a rich source of scientific discoveries. These began with the Balmer series in 1885 and the early quantum theories of the atom, and later included the development of QED and the first successful gauge field theory. Today, hydrogen and its relatives continue to provide new fundamental information, as witnessed by the contributions to this book. The printed volume contains invited reviews on the spectroscopy of hydrogen, muonium, positronium, few-electron ions and exotic atoms, together with related topics such as frequency metrology and the determination of fundamental constants. The accompanying CD contains, in addition to these reviews, a further 40 contributed papers also presented at the conference "Hydrogen Atom 2" held in summer 2000. Finally, to facilitate a historical comparison, the CD also contains the proceedings of the first "Hydrogen Atom" conference of 1988. The book includes a foreword by Norman F. Ramsey.

Author : Maurizio Dapor
Publisher : Walter de Gruyter GmbH & Co KG
Page : 194 pages
File Size : 43,6 Mb
Release : 2022-03-07
Category : Science
ISBN : 9783110675375

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Electron–Atom Collisions by Maurizio Dapor Pdf

Electron collisions with atoms, ions, and molecules have been investigated since the earliest years of the last century because of their pervasiveness and importance in fields ranging from astrophysics and plasma physics to atmospheric and condensed matter physics. Written in an accessible yet rigorous style, this book introduces the theory of electron-atom scattering in a quantum-relativistic framework.

Author : Robert Stroud,Janet Finer-Moore
Publisher : Royal Society of Chemistry
Page : 400 pages
File Size : 55,8 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847557964

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Computational and Structural Approaches to Drug Discovery by Robert Stroud,Janet Finer-Moore Pdf

Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: * A rich understanding of modern approaches to docking * A comparison and critical evaluation of state-of-the-art methods * Details on harnessing computational methods for both analysis and prediction * An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms * Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created and essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.

Author : G. Del Re,G. Berthier,J. Serre
Publisher : Springer Science & Business Media
Page : 188 pages
File Size : 45,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642931345

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Electronic States of Molecules and Atom Clusters by G. Del Re,G. Berthier,J. Serre Pdf

Author : Marvin H. Mittleman
Publisher : Springer Science & Business Media
Page : 318 pages
File Size : 46,6 Mb
Release : 2013-11-21
Category : Science
ISBN : 9781489924360

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Introduction to the Theory of Laser-Atom Interactions by Marvin H. Mittleman Pdf

In response to the explosion of theories and experiments since the appearance of the first edition, the author has revised and expanded his basic text. New sections include up-to-date discussions of multiphoton ionization, and electron-atom and atom-atom scattering in laser fields, reaffirming the work's position as the standard introduction to the field.

Author : Bernard Piraux,Kazimierz Rzazewski
Publisher : Springer Science & Business Media
Page : 444 pages
File Size : 42,5 Mb
Release : 2001-03-31
Category : Science
ISBN : 0792368630

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Super-Intense Laser-Atom Physics by Bernard Piraux,Kazimierz Rzazewski Pdf

The study of atomic systems exposed to super-intense laser fields de fines an important area in atomic, molecular and optical physics. Although the concept of super-intense field has no absolute meaning, it is now usual to call an electromagnetic field super-intense when it exceeds the atomic binding field. In the case of the simplest atomic system, hydrogen in its 16 2 ground state, this occurs above an intensity of 3. 5 x 10 Wattfcm which is the atomic unit of intensity. Presently at the laboratory scale and in ex tremely short and tightly focussed laser pulses, the electric field strength 16 18 2 reaches peak values which are of the order of 10 - 10 Wattfcm in the infrared frequency regime, the prospect being that such peak intensities may be reached within a few years in a regime of much higher frequencies (XUV or even X). The interaction of such electromagnetic fields with an atomic system has a highly non-linear character which has led to the observation of to tally unexpected phenomena. There are three fundamental processes which have marked the beginning of an intensive research in the field of super intense laser-atom physics (SILAP). These processes which only involve one atomic electron are (i) the so-called above-threshold ionisation i. e.

Author : Kenneth G. Dyall,Knut Faegri Jr.
Publisher : Oxford University Press
Page : 544 pages
File Size : 53,5 Mb
Release : 2007-04-19
Category : Science
ISBN : 9780190286378

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Introduction to Relativistic Quantum Chemistry by Kenneth G. Dyall,Knut Faegri Jr. Pdf

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Author : M-C. Desjonqueres,D. Spanjaard
Publisher : Springer Science & Business Media
Page : 578 pages
File Size : 46,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642974847

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Concepts in Surface Physics by M-C. Desjonqueres,D. Spanjaard Pdf

This textbook is intended as an introduction to surface science for graduate students. It began as a course of lectures that we gave at the University of Paris (Orsay). Its main objectives are twofold: to provide the reader with a compre hensive presentation of the basic principles and concepts of surface physics and to show the usefulness of these concepts in the real world by referring to experiments. It starts at a rather elementary level since it only requires a knowledge of solid state physics, quantum mechanics, thermodynamics and statistical physics which does not exceed the background usually taught to students early in their university courses. However, since it finally reaches an advanced level, we have tried to render it as self-contained as possible so that it remains accessible even to an unexperienced reader. Furthermore, the emphasis has been put on a pedagogical level rather than on a technical level. In this spirit, whenever possible, models which are simplified, but which contain the features that are essential to the appearance of the phenomena, have been set up and solved in a completely analytical way. The logic should be transparent enough for the reader although, most often, a more rigorous solution would need the use of a computer. To conclude, we have tried to give an account of surface physics which should be of use to the theoretician as well as to the experimentalist. The following comments can be made on the contents of this book.

Author : Wolfgang E. Nagel
Publisher : Springer Science & Business Media
Page : 541 pages
File Size : 53,9 Mb
Release : 2010-04-28
Category : Mathematics
ISBN : 9783642046650

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High Performance Computing in Science and Engineering '09 by Wolfgang E. Nagel Pdf

At the end of the year 2008, we have seen a strategic step towards a funct- ning HPC infrastructure on Tier-0 level in Germany. Based on an agreement (Verwaltungsabkommen") between the Federal Ministry of Education and " Research (BMBF) and the state ministries for research of Baden-Wurttem- · berg, Bayern, and Nordrhein-Westfalen, a budget of overall 400 Million Euro had been allocated - equally shared between federal and state authorities in a?ve year time frame - to establish the next generation of HPC systems at the Gauss Centre for Supercomputing (GCS) - consisting of the three nat- nal supercomputing centres HLRS (Stuttgart), NIC/JSC (Julich), and LRZ · (Munich). As part of that strategic initiative, in May 2009 already NIC/JSC has installed the?rst phase of the GCS HPC Tier-0 resources, an IBM Blue Gene/P with roughly 300. 000 Cores, this time in Julic · h, With that, the GCS provides the most powerfulhigh-performance computing infrastructure in - rope already today. HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC systems. Over the next few years, HLRS and LRZ as the other two GCS centers will upgrade their systems accordingly. The plan is to have a Tier-0 HPC system within GCS operating at any time in this?ve year period. Asanintermediatestep, HLRShasreplacedmostoftheirNECSX-8nodes by the NEC SX-9/12M192, a system with roughly 20 TFLOPs peak

Author : Ruhong Zhou
Publisher : CRC Press
Page : 392 pages
File Size : 54,6 Mb
Release : 2014-08-21
Category : Science
ISBN : 9781466562950

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Molecular Modeling at the Atomic Scale by Ruhong Zhou Pdf

Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.