Download or read book Convergence of Intermolecular Force Series written by Glenn M. Roe and published by . This book was released on 1952 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Theory of Intermolecular Forces written by Anthony Stone and published by OUP Oxford. This book was released on 2013-02-01 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.
Download or read book Atom Molecule Collision Theory written by Richard Barry Bernstein and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Theory of Intermolecular Forces written by H. Margenau and published by Elsevier. This book was released on 2013-10-22 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theory of Intermolecular Forces deals with the exposition of the principles and techniques of the theory of intermolecular forces. The text focuses on the basic theory and surveys other aspects, with particular attention to relevant experiments. The initial chapters introduce the reader to the history of intermolecular forces. Succeeding chapters present topics on short, intermediate, and long range atomic interactions; properties of Coulomb interactions; shape-dependent forces between molecules; and physical adsorption. The book will be of good use to experts and students of quantum mechanics and advanced physical chemistry.
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 986 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Download or read book Intermolecular Forces and Clusters II written by R.A. Christie and published by Springer Science & Business Media. This book was released on 2005-12-20 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Theory of Intermolecular Forces written by Anthony J. Stone and published by Oxford University Press, USA. This book was released on 2013-01-31 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Theory of Intermolecular Forces sets out the mathematical techniques needed to describe and calculate intermolecular interactions in physics and chemistry, and to handle the more elaborate mathematical models used to represent them.
Download or read book Theory of Intermolecular Forces written by Henry Margenau and published by Pergamon. This book was released on 1969 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Intermolecular Interactions written by Ilya G. Kaplan and published by John Wiley & Sons. This book was released on 2006-05-01 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: The subject of this book — intermolecular interactions — is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds. In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. The author has aimed to make the presentation understandable to a broad scope of readers without oversimplification. In Chapter 3, the methods of quantitative calculation of the intermolecular interactions are discussed and modern achievements are presented. This chapter should be helpful for scientists performing computer calculations of many-electron systems. The last two chapters are devoted to the many-body effects and model potentials. More than 50 model potentials exploited for processing experimental data and computer simulation in different fields of physics, chemistry and molecular biology are represented. The widely used global optimisation methods: simulated annealing, diffusion equation method, basin-hopping algorithm, and genetic algorithm are described in detail. Significant efforts have been made to present the book in a self-sufficient way for readers. All the necessary mathematical apparatus, including vector and tensor calculus and the elements of the group theory, as well as the main methods used for quantal calculation of many-electron systems are presented in the appendices.
Download or read book Intermolecular Forces and Their Evaluation by Perturbation Theory written by P. Arrighini and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of these notes is to offer a modern picture of the pertur bative approach to the calculation of intermolecular forces. The point of view taken is that a perturbative series truncated at a low order can provide a valuable way for ~valuating interaction energies, especial ly if one limits oneself to the case of intermediate- and long-range distances between the interacting partners. Although the situation corresponding to short distances is essen tially left out from our presentation, the problems which are within the range of the theory form a vast and important class: a large var iety of phenomena of matter, in fact, depends on the existence of in teractions among atoms or molecules, which over a substantial range of distances should be classified as weak in comparison to the interactions occurring inside atoms or molecules. We are aware of the omission of some topics, which in principle could have been included in our review. For instance, a very scarce at tention has been paid to the analysis of problems involving interacting partners in degenerate states, which is of particular relevance in the case of interactions between excited atoms (only a rather quick presen tation of the formal apparatus of degenerate perturbation theory is in cluded in Chap. III). Interactions involving the simultaneous presence of more than two atoms (or mOlecules) have not been considered, with the consequent non-necessity of considering nonadditive effects which characterize the general N-body problem.
Download or read book Intermolecular Forces and Clusters I written by D. Wales and published by Springer Science & Business Media. This book was released on 2005-09-13 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt: Table of contents P.L.A. Popelier: Quantum Chemical Topology: on Bonds and Potentials.- A. Soncini, P.W. Fowler, L.W. Jenneskens: Angular Momentum and Spectral Decomposition of Ring Currents: Aromaticity and the Annulene Model.- S.L. Price, L.S. Price: Modelling Intermolecular Forces for Organic Crystal Structure Prediction.- C. Millot: Molecular Dynamics Simulations and Intermolecular Forces.- S. Tsuzuki: Interactions with Aromatic Rings
Download or read book Thermophysical Properties of Fluids written by Marc J. Assael and published by World Scientific. This book was released on 1996 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.
Download or read book Theory of Molecular Fluids written by C. G. Gray and published by Oxford University Press. This book was released on 1984-12-06 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theory of Molecular Fluids I: Fundamentals
Download or read book Intermolecular Forces written by Geoffrey C. Maitland and published by Oxford University Press, USA. This book was released on 1981 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Treatment of Large Molecules and Their Interactions written by Zvonimir B. Maksic and published by Springer Science & Business Media. This book was released on 2013-03-07 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.
Download or read book Molecular Materials with Specific Interactions Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Download or read book Modern Charge Density Analysis written by Carlo Gatti and published by Springer Science & Business Media. This book was released on 2012-01-09 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.
