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Author : Ida N. L. Ma
Publisher :
ISBN 13 :
Total Pages : 472 pages
Book Rating : 4.:/5 (222 download)
Download or read book Potential Energy Surfaces and Dynamics of Gas-phase Reactions written by Ida N. L. Ma and published by . This book was released on 1992 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Dietmar Heidrich
Publisher : Springer Science & Business Media
ISBN 13 : 3642934994
Total Pages : 193 pages
Book Rating : 4.6/5 (429 download)
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
Publisher :
ISBN 13 :
Total Pages : 5 pages
Book Rating : 4.:/5 (683 download)
Download or read book Chemical Dynamics in the Gas Phase written by and published by . This book was released on 1999 with total page 5 pages. Available in PDF, EPUB and Kindle. Book excerpt: This research program focuses on both the development and application of accurate quantum mechanical methods to describe gas phase chemical reactions and highly excited molecules. Emphasis is often placed on time-dependent or integrative approaches that, in addition to computational simplifications, yield useful mechanistic insights. Applications to systems of current experimental and theoretical interest are emphasized. The results of these calculations also allow one to gauge the quality of the underlying potential energy surfaces and the reliability of more approximate theoretical approaches such as classical trajectories and transition state theories.
Author : Ian W. M. Smith
Publisher : Butterworth-Heinemann
ISBN 13 : 1483161994
Total Pages : 400 pages
Book Rating : 4.4/5 (831 download)
Download or read book Kinetics and Dynamics of Elementary Gas Reactions written by Ian W. M. Smith and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetics and Dynamics of Elementary Gas Reactions surveys the state of modern knowledge on elementary gas reactions to understand natural phenomena in terms of molecular behavior. Part 1 of this book describes the theoretical and conceptual background of elementary gas-phase reactions, emphasizing the assumptions and limitations of each theoretical approach, as well as its strengths. In Part 2, selected experimental results are considered to demonstrate the scope of present day techniques and illustrate the application of the theoretical ideas introduced in Part 1. This publication is intended primarily for working kineticists and chemists, but is also beneficial to graduate students.
Author : James Lawrence Wilbur
Publisher :
ISBN 13 :
Total Pages : 420 pages
Book Rating : 4.F/5 ( download)
Download or read book Intermediates, Dynamics and Potential Energy Surfaces of Gas-phase Ion-molecule Reactions written by James Lawrence Wilbur and published by . This book was released on 1993 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 :
Total Pages : 19 pages
Book Rating : 4.:/5 (227 download)
Download or read book Theoretical Studies of Gas Phase Elementary Reactions written by and published by . This book was released on 2001 with total page 19 pages. Available in PDF, EPUB and Kindle. Book excerpt: This final technical report begins with the objective, followed by detailed reports on new accomplishments and new findings obtained in the project. They are presented in six sections: (A) Potential Energy Surfaces of Ion-Molecule Reactions, (B) Potential Energy Surfaces of Ions, (C) Potential Energy Surfaces for Photochemical Reactions and Nonadiabatic Processes, (D) Potential Energy Surfaces of Open-Shell Molecules, (E) Dynamics and Kinetics in the Ground Electronic State, and (F) Potential Energy Surfaces for the Dynamics of Chemical Laser Systems. The Publication List and Interactions/Transactions conclude the report.
Author : Donald Truhlar
Publisher : Springer Science & Business Media
ISBN 13 : 1475717350
Total Pages : 859 pages
Book Rating : 4.4/5 (757 download)
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Author : V.N. Kondratiev
Publisher : Springer Science & Business Media
ISBN 13 : 3642676081
Total Pages : 254 pages
Book Rating : 4.6/5 (426 download)
Download or read book Gas-Phase Reactions written by V.N. Kondratiev 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 present monograph appears after the death of Professor V. N. Kondratiev, one of those scientists who have greatly contributed to the foundation of contem porary gas kinetics. The most fundamental idea of chemical kinetics, put for ward at the beginning of the twentieth century and connected with names such as W. Nernst, M. Bodenstein, N. N. Semenov, and C. N. Hinshelwood, was that the complex chemical reactions are in fact a manifestation of a set of simpler elementary reactions involving but a small number of species. V. N. Kondratiev was one of the first to adopt this idea and to start investigations on the elementary chemical reactions proper. These investigations revealed explicitly that every elementary reaction in turn consisted of many elementary events usually referred to as elementary processes. It took some time to realize that an elementary reaction, represented in a very simple way by a macroscopic kinetic equation, can be described on a microscopic level by a generalized Boltzmann equation. Neverheless, up to the middle of the twentieth century, gas kinetics was mainly concerned with the interpretation of complex chemical reactions via a set of elementary reactions. But later on, the situation changed drastically. First, the conditions for reducing microscopic cquations to macroscopic ones were clearly set up. These are essentially based on the fact that the small perturbations of the Maxwell-Boltzmann distribution are caused by the reaction proper.
Download or read book Gas-Phase Molecular Dynamics written by and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.
Author : A. Fontijn
Publisher : Elsevier
ISBN 13 : 1483291219
Total Pages : 711 pages
Book Rating : 4.4/5 (832 download)
Download or read book Gas Phase Metal Reactions written by A. Fontijn and published by Elsevier. This book was released on 2017-05-04 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book brings together, for the first time, all aspects of reactions of metallic species in the gas phase and gives an up-to-date overview of the field. Reactions covered include those of atomic, other free radical and transient neutral species, as well as ions. Experimental and theoretical work is reviewed and the efforts to establish a closer link between these approaches are discussed. The field is mainly approached from a fundamental point-of-view, but the applied problems which have helped stimulate the interest are pointed out and form the major subject of the final chapters. These emphasize the competition between purely gas-phase and gas-surface reactions.
Author : Harold S. Johnston
Publisher :
ISBN 13 :
Total Pages : 390 pages
Book Rating : 4.:/5 (37 download)
Download or read book Gas Phase Reaction Rate Theory written by Harold S. Johnston and published by . This book was released on 1966 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Charles T. Rettner
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Dynamics of Gas-surface Interactions written by Charles T. Rettner and published by . This book was released on 1991 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive overview of what is currently one of the most active areas within chemical physics. It presents the history, status and future direction of the broad field of dynamical studies of gas-surface collisions, with an emphasis on problems of a chemical nature. Dynamics of Gas-Surface Interactions discusses a selection of important topics and provides a balanced picture of the whole field. It is written by experts in the respective subjects and no previous volume has offered such detailed coverage. This book will provide a valuable introduction to the subject for final year undergraduates and graduate students, as well as an important reference work for all those involved in this exciting area.
Author : Brian Douglas Wladkowski
Publisher :
ISBN 13 :
Total Pages : 524 pages
Book Rating : 4.F/5 ( download)
Download or read book Energetics and Dynamics of Gas-phase Ion-molecule Reactions written by Brian Douglas Wladkowski and published by . This book was released on 1993 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Stephen Lawrence Craig
Publisher :
ISBN 13 :
Total Pages : 360 pages
Book Rating : 4.F/5 ( download)
Download or read book Dynamics and Mechanisims of Gas Phase Ion-molecule Reactions written by Stephen Lawrence Craig and published by . This book was released on 1997 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Juan Bertrán
Publisher : Springer Science & Business Media
ISBN 13 : 9780792301516
Total Pages : 422 pages
Book Rating : 4.3/5 (15 download)
Download or read book New Theoretical Concepts for Understanding Organic Reactions written by Juan Bertrán and published by Springer Science & Business Media. This book was released on 1989-03-31 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Michael T. Bowers
Publisher : Academic Press
ISBN 13 : 1483216489
Total Pages : 369 pages
Book Rating : 4.4/5 (832 download)
Download or read book Gas Phase Ion Chemistry written by Michael T. Bowers and published by Academic Press. This book was released on 2013-10-22 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well as the rapidity of ion-molecule reactions are also encompassed. Chemists, physicists, and people working in aeronomy laboratory and involved in space research will find the book invaluable.
Author : N.G. Adams
Publisher : Elsevier
ISBN 13 : 008055086X
Total Pages : 377 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Gas Phase Ion Chemistry written by N.G. Adams and published by Elsevier. This book was released on 1998-04-23 with total page 377 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gas-phase ion chemistry is a broad field which has many applications and which encompasses various branches of chemistry and physics. An application that draws together many of these branches is the synthesis of molecules in interstellar clouds. This was part of the motivation for studies on the neutralization of ions by electrons and on isomerization in ion-neutral associations. The results of investigations of particular aspects of ion dynamics are presented in this volume. Solvation in ion-molecule reactions is discussed and extended to include multiply charged ions by the application of electrospray techniques. This volume also provides a wealth of information on reaction thermodynamics which is critical in determining reaction spontaneity and availability of reaction channels. More focused studies are also presented towards the end of this volume, relating to the ionization process and its nature.
