Molecular Reaction Dynamics

Author: Raphael D. Levine

Publisher: Cambridge University Press

ISBN: 9781139442879

Category: Technology & Engineering

Page: N.A

View: 9860

Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Molecular Reaction Dynamics and Chemical Reactivity

Author: Raphael D. Levine

Publisher: Oxford University Press, USA


Category: Science

Page: 535

View: 1283

Focusing on one of the most productive areas of modern chemical research, this text describes the molecular-level mechanisms of elementary chemical reactions and presents the contributions of molecular beam and laser techniques. The authors assume a basic familiarity with physical chemistry as they guide the reader from well-known principles to state-of-the-art research results. The goal is an understanding of chemical reactivity and physical rate processes, from the fundamental, microscopic point of view, with emphasis on phenomena and their conceptual interpretation rather than the details of experimental techniques or theories. The authors have collaborated over many years and are the co-authors of the precursor volume Molecular Reaction Dynamics (Oxford University Press, 1974). This completely new work discusses the following topics: dynamics of molecular collisions; intermolecular potentials and potential energy surfaces; molecular and ion beam scattering; "direct" versus "complex" modes of reaction; reagent state selection and product analysis; energy partitioning and surprisal analysis; photofragmentation and multiphoton dissociation; electronic, vibrational, and rotational energy transfer; chemical lasers and laser chemistry; Van der Waals molecules and clusters; and stereospecific dynamics. An appropriate text for advanced courses in kinetics, physical chemistry or chemical physics, and also a timely reference source, Molecular Reaction Dynamics and Chemical Reactivity presents both fundamental principles and the latest developments in this rapidly advancing field.

Tutorials in Molecular Reaction Dynamics

Author: Mark Brouard,Claire Vallance

Publisher: Royal Society of Chemistry

ISBN: 178262614X

Category: Science

Page: N.A

View: 4961

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised researchers and, from the outset, the contributors are writing with the young scientist in mind. The easy to use, stand-alone, chapters make it of value to students, teachers, and researchers alike. Subjects covered range from the more traditional topics, such as potential energy surfaces, to more advanced and rapidly developing areas, such as femtochemistry and coherent control. The coverage of reaction dynamics is very broad, so many students studying chemical physics will find elements of this text interesting and useful. Tutorials in Molecular Reaction Dynamics includes extensive references to more advanced texts and research papers, and a series of 'Study Boxes' help readers grapple with the more difficult concepts. Each chapter is thoroughly cross-referenced, helping the reader to link concepts from different branches of the subject. Worked problems are included, and each chapter concludes with a selection of problems designed to test understanding of the subjects covered. Supplementary reading material, and worked solutions to the problems, are contained on a secure website.

Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Author: Niels E. Henriksen,Flemming Y. Hansen

Publisher: Oxford University Press, USA

ISBN: 0198805012

Category: Science

Page: 464

View: 1458

This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Molekulare Reaktionsdynamik

Author: Raphael D. Levine,Richard B. Bernstein

Publisher: N.A

ISBN: 9783519035077


Page: 607

View: 6203

Unimolecular and Bimolecular Ion-Molecule Reaction Dynamics

Author: Cheuk-Yiu Ng,Tomas Baer,Ivan Powis

Publisher: Wiley


Category: Science

Page: 522

View: 8663

Unimolecular and Bimolecular Ion—Molecule Reaction Dynamics Cheuk-Yiu Ng, Ames Laboratory, Iowa State University, Iowa, USA Tomas Baer, University of North Carolina, NC, USA Ivan Powis, University of Nottingham, UK Recent advances in both experimental techniques and theoretical methodologies have meant that increasingly sophisticated studies concerning the formation, structures, energetics, and reaction dynamics of state- or energy-selected molecular ions can now be performed. In order to better serve the ion chemistry and physics community, each volume of this series will be dedicated to reviewing a specific topic, emphasizing new experimental and theoretical developments in the study of ions. This third volume is devoted to the study of unimolecular and bimolecular ionic processes. Special emphasis is given to studies related to planetary and interstellar ion chemistry and physics, the understanding of which has been a great impetus to the study of ion—molecule reactions. Each of the nine chapters making up this volume is written by a leading researcher in the respective field. This series will help stimulate new research directions and point to future opportunities in the fields of ion chemistry and physics.

Unimolecular Reaction Dynamics

Theory and Experiments

Author: Tomas Baer,William L. Hase

Publisher: Oxford University Press

ISBN: 9780195360592

Category: Science

Page: 448

View: 5755

This book provides a penetrating and comprehensive description of energy selected reactions from a theoretical as well as experimental view. Three major aspects of unimolecular reactions involving the preparation of the reactants in selected energy states, the rate of dissociation of the activated molecule, and the partitioning of the excess energy among the final products, are fully discussed with the aid of 175 illustrations and over 1,000 references, most from the recent literature. Examples of both neutral and ionic reactions are presented. Many of the difficult topics are discussed at several levels of sophistication to allow access by novices as well as experts. Among the topics covered for the first time in monograph form is a discussion of highly excited vibrational/rotational states and intramolecular vibrational energy redistribution. Problems associated with the application of RRKM theory are discussed with the aid of experimental examples. Detailed comparisons are also made between different statistical models of unimolecular decomposition. Both quantum and classical models not based on statistical assumptions are described. Finally, a chapter devoted to the theory of product energy distribution includes the application of phase space theory to the dissociation of small and large clusters. The work will be welcomed as a valuable resource by practicing researchers and graduate students in physical chemistry, and those involved in the study of chemical reaction dynamics.

State Selected and State to State Ion Molecule Reaction Dynamics, Part 1


Author: Cheuk-Yiu Ng,Michael Baer

Publisher: John Wiley & Sons

ISBN: 0470141921

Category: Technology & Engineering

Page: 704

View: 6929

State-Selected and State-to-State Ion-Molecules Reaction Dynamics details the recent experimental and theoretical accomplishments in the field to date by some of its foremost researchers and theorists. Divided into two parts, each of which separately describe the experimental and theoretical aspects of the field, State-Selected and State-to-State Ion-Molecule Reaction Dynamics is an accessible, well organized look at a highly useful and emerging chemical specialty. Part 1, :Experiment," contains eight in-depth studies, which illustrate the key experimental work being done in the field today: Chapter 1 provide a comprehensive review of the theory and application of inhomogeneous rf fields for the study of the dynamics of low-energy ion-molecules processes Chapter 2 describes the application of multiphoton ionization (MPI) for the preparation of reactant ion states Chapter 3 reviews the application of MPI schemes for state specific cross-section measurements involving transition metal cations Chapter 4 describes the development of the threshold photoelectron secondary ion coincidence (TESICO) method Chapter 5 presents the conceptual and practical aspects of a multicoincidence technique Chapter 6 details the experimental results obtained using the photoionization and differential reactivity methods Chapter 7 reviews the several recent crossed beam studies of charge transfer and collision-induced dissociation systems involving atomic and molecular ions Chapter 8 is a survey of 15 years of high resolution crossed beam scattering of protons with atoms, diatoms, and poly-atomic molecules State-Selected and State-to-State Ion-Molecule Reaction Dynamics, Part 1: Experiment offers professionals a true state-of-the-science look at this fascinating and increasingly influential subject.

State Selected and State to State Ion Molecule Reaction Dynamics, Part 2


Author: Michael Baer,Cheuk-Yiu Ng

Publisher: John Wiley & Sons

ISBN: 047014193X

Category: Science

Page: 576

View: 9363

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.

Stereochemistry and Control in Molecular Reaction Dynamics

Author: N.A

Publisher: Royal Society of Chemistry


Category: Molecular dynamics

Page: 504

View: 4508

The stereochemistry of elementary reactions is discussed and the following areas are covered in experimental and theoretical papers: Frequency and time resolved studies of molecular photodissociation or photoinitiated processes, control of reactivity via collision energy, selective vibration of reagents, or reagent alignment and demonstrations of active or coherent control of chemical processes. Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned.

Chemical Kinetics and Reaction Dynamics

Author: Santosh K. Upadhyay

Publisher: Springer Science & Business Media

ISBN: 1402045476

Category: Science

Page: 256

View: 1159

Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Heterogeneous Reaction Dynamics

Author: S. Bernasek

Publisher: John Wiley & Sons

ISBN: 9780471185475

Category: Science

Page: 158

View: 8038

This is an in-depth monograph covering the topic of energy transfer and reactions on solid surfaces. This topic is of great interest now because of its applications to catalysis and solid-state electronics, including the manufacture of semiconductors, integrated circuits and other solid state devices. Initially it describes what is meant by heterogenous reaction dynamics. Basically, this is the study, on a molecular level, of the elementary dynamics of energy transfer and reactions at surface. The emphasis of the book will be on well characterized solid surfaces. Energy transfer and reactions are broadly defined to include phase transitions in adsorbed layers, diffusion, the absorption process itself, and energy transfer between adsorbate and subtrate, as well as gas-surface energy transfer, catalytic and oxidative type surface reactions.

Theory and Application of Quantum Molecular Dynamics

Author: John Z. H. Zhang

Publisher: World Scientific

ISBN: 9789810233884

Category: Science

Page: 366

View: 7405

This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.

Reaction and Molecular Dynamics

Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)

Author: A. Lagana,A. Riganelli

Publisher: Springer Science & Business Media

ISBN: 3642570518

Category: Science

Page: 312

View: 1162

The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.

Numerische Simulation in der Moleküldynamik

Numerik, Algorithmen, Parallelisierung, Anwendungen

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch,Attila Caglar

Publisher: Springer-Verlag

ISBN: 364218779X

Category: Mathematics

Page: 480

View: 1206

Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Moleküldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es führt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kräfte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten darüberhinaus detailierte Hinweise, um die Verfahren Schritt für Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse für eine Reihe von Anwendungen präsentiert.

Dynamics of Molecules and Chemical Reactions

Author: Robert Wyatt

Publisher: CRC Press

ISBN: 9780824795382

Category: Science

Page: 704

View: 9315

Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.

Chemical Kinetics and Reaction Dynamics

Author: Paul L. Houston

Publisher: Courier Corporation

ISBN: 0486131696

Category: Science

Page: 352

View: 6034

DIVThis text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. Solutions to selected problems. 2001 edition. /div

Potential Energy Surfaces

Molecular Structure and Reaction Dynamics

Author: David Michael Hirst

Publisher: Taylor & Francis


Category: Science

Page: 234

View: 2023