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Author : Paul G. Mezey
Publisher : Unknown
Page : 538 pages
File Size : 42,8 Mb
Release : 1987
Category : Electronic
ISBN : 0444416994
Author : Alexander F. Sax
Publisher : Springer Science & Business Media
Page : 242 pages
File Size : 44,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642468797
Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Author : Paul G. Mezey
Publisher : Elsevier Publishing Company
Page : 564 pages
File Size : 43,5 Mb
Release : 1987
Category : Science
ISBN : UOM:39015016000005
The importance of the potential surface model has led naturally to a large number of studies on the subject, where the emphasis has usually been placed on lower dimensional problems, such as the reaction dynamics of diatomic to four-atom systems, or conformational problems restricted to few internal rotations. The purposes and methods of this book are, however, somewhat different from those of most studies on potential surface problems. The emphasis here is placed on those fundamental properties of potential energy hypersurfaces that are general for higher dimensions, that is, for larger molecules. The study of these properties requires some of the tools of global analysis that are not among the routine mathematical techniques of quantum chemists: topology, homotopy, and homology. This book provides the reader with an introduction to the fundamentals and to some of the more recent developments in the theory of potential energy hypersurfaces. The text is fairly self-contained. It requires no previous mathematical knowledge from the reader beyond that needed in an undergraduate quantum chemistry course.
Author : Ramón Carbó
Publisher : Springer Science & Business Media
Page : 342 pages
File Size : 43,7 Mb
Release : 1995-07-31
Category : Science
ISBN : 0792333098
Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.
Author : Dietmar Heidrich,Wolfgang Kliesch,Wolfgang Quapp
Publisher : Springer Science & Business Media
Page : 193 pages
File Size : 41,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642934995
Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Author : J. W. McGowan
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 40,7 Mb
Release : 2009-09-08
Category : Science
ISBN : 9780470143100
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Author : Vedene H. Smith Jr.,Henry F. Schaefer III,Keiji Morokuma
Publisher : Springer Science & Business Media
Page : 440 pages
File Size : 50,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400947467
This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.
Author : Jean-Louis Calais,Eugene S. Kryachko
Publisher : Springer Science & Business Media
Page : 562 pages
File Size : 44,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401155724
The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Author : Juan Bertrán,Imre G. Csizmadia
Publisher : Springer Science & Business Media
Page : 403 pages
File Size : 50,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400923133
People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.
Author : D Bonchev,D.H Rouvray
Publisher : CRC Press
Page : 354 pages
File Size : 45,9 Mb
Release : 1999-04-23
Category : Science
ISBN : 9056991744
Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as topographs. The text explores carbon structures, establishing how the stability of fullerene species can be accounted for and also predicting which fullerenes will be most stable. It is pointed out that molecular topology, rather than molecular geometry, characterizes molecular shape and various tools for shape characterization are described. Several of the fascinating ideas that arise from regarding topology as a unifying principle in chemical bonding theory are discussed, and in particular, the novel concept of the molecular topoid is shown to have numerous uses. The topological description of polymers is examined and the reader is gently guided through the realms of branched and tangled polymers. Overall, this work outlines the fact that topology is not only a theoretical discipline but also one that has practical applications and high relevance to the whole domain of chemistry.
Author : R.W. Carr
Publisher : Elsevier
Page : 317 pages
File Size : 41,8 Mb
Release : 2007-09-04
Category : Science
ISBN : 9780080546179
Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book
Author : J. Maruani
Publisher : Springer Science & Business Media
Page : 699 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400928510
Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
Author : V D Lakhno,G N Chuev
Publisher : World Scientific
Page : 352 pages
File Size : 51,5 Mb
Release : 1998-08-25
Category : Science
ISBN : 9789814496742
The monograph is devoted to the relatively new and fast developing field of cluster physics. It is based on talks given at the Cluster Workshops, which were held in Pushchino in 1995 and 1996. The reports focus not only on the fundamental physical properties of clusters such as their geometric and electronic structure, as well as optical, thermal and magnetic properties, but also on a broad spectrum of their potential applications. These include nucleation and growth of small particles, fabrication of new materials with predefined properties (cluster-assembled and nanostructures). Some aspects of simulations and calculations of small particles and clusters are also discussed. We hope that our monograph will be of interest to a broad range of readers who will be able to sense the excitement of the talks. Contents:Formation of Fullerenes, Onions and Other Nanometer Size Carbon Clusters (Yu E Lozovik & A M Popov)Processes in a Cluster Plasma (B M Smirnov)Gas-Cluster-Ion Beams for Processing New Materials (I Yamada)Capture of Electrons by Molecules and Clusters in a Magnetic Field (V D Lakhno)Clusterization and Cavity Formation of Inert Gases on an Excess Electron (G N Chuev)Generalized Molecular Dynamics Method in Wigner Formulation of Quantum Mechanics — Part I (V S Filinov & G Erbacci)Generalized Molecular Dynamics Method in Wigner Formulation of Quantum Statistical Mechanics — Part II (V S Filinov et al.)Modeling Properties of Small Clusters (A V Nemukhin)Small Water Cluster (Yu V Novakovskaya & N F Stepanov)Many-Particle Effects in Atomic Clusters (A N Ipatov et al.)One-Electron Atom in a Spherical Cavity as a Model for the Electronic Structure of the Internal Atoms in a Clusters (A V Scherbinin et al.)Nonlinear Dynamics and the Correlations of Internal Motions in the Oligopeptides (K V Shaitan et al.)A New View on the Structure of Electrolyte Solutions and Related Phenomena (N B Zolotoy & G V Karpov) Readership: Researchers in plasma, condensed matter physics, materials science and physical chemistry. keywords:
Author : Viktor D. Lakhno,Gennady N. Chuev
Publisher : World Scientific
Page : 360 pages
File Size : 41,6 Mb
Release : 1998
Category : Science
ISBN : 9810233078
The monograph is devoted to the relatively new and fast developing field of cluster physics. It is based on talks given at the Cluster Workshops, which were held in Pushchino in 1995 and 1996. The reports focus not only on the fundamental physical properties of clusters such as their geometric and electronic structure, as well as optical, thermal and magnetic properties, but also on a broad spectrum of their potential applications. These include nucleation and growth of small particles, fabrication of new materials with predefined properties (cluster-assembled and nanostructures). Some aspects of simulations and calculations of small particles and clusters are also discussed.We hope that our monograph will be of interest to a broad range of readers who will be able to sense the excitement of the talks.
Author : D. Heidrich
Publisher : Springer Science & Business Media
Page : 303 pages
File Size : 47,8 Mb
Release : 2013-03-09
Category : Science
ISBN : 9789401585392
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.
