Advances In Chemical Reaction Dynamics

Author : Peter M. Rentzepis,Christos Capellos
Publisher : Springer Science & Business Media
Page : 608 pages
File Size : 47,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400947344

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Advances in Chemical Reaction Dynamics by Peter M. Rentzepis,Christos Capellos Pdf

This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidation of reaction dynamics and structural changes occurring during the course of ultrafast chemical reactions; propagation of turbulent flames and detonations in gaseous· energetic systems are also discussed in some detail. In addition a large portion of the program was devoted to current experimental and theoretical studies of the structure of the transition state as inferred from product state distributions; translational energy release in the photodissociation of aromatic molecules; intramolecu lar and intraionic dynamic processes.

Author : Xueming Yang,Kopin Liu
Publisher : World Scientific
Page : 539 pages
File Size : 53,5 Mb
Release : 2004
Category : Science
ISBN : 9789812389237

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Modern Trends in Chemical Reaction Dynamics by Xueming Yang,Kopin Liu Pdf

Annotation Provides a detailed picture of the current status of advanced experimental and theoretical research in chemical reaction dynamics. Topics include the Doppler-selected time-of-flight technique, multimass ion imaging, and photodissociation dynamics of free radicals.

Author : N. Sathyamurthy
Publisher : Springer
Page : 224 pages
File Size : 42,5 Mb
Release : 1991
Category : Science
ISBN : UCAL:B4477797

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Reaction Dynamics by N. Sathyamurthy Pdf

This volume depicts the recent advances in reaction dynamics with special emphasis on molecular beams and clusters, probing the transition state using femtosecond laser techniques, state-to-state photodissociation, chaos in chemical dynamics, gas-surface scattering and nonlinear laser techniques for probing liquid and solid surfaces.

Author : Xueming Yang,Kopin Liu
Publisher : World Scientific
Page : 539 pages
File Size : 50,9 Mb
Release : 2004
Category : Science
ISBN : 9789812565808

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Modern Trends in Chemical Reaction Dynamics by Xueming Yang,Kopin Liu Pdf

The field of chemical reaction dynamics has made tremendous progressduring the last decade or so. This is due largely to the developmentof many new, state-of-the-art experimental and theoretical techniquesduring that period. It is beneficial to present these advances, boththeoretical and experimental, in a review volume (Parts I and II).

Author : Xueming Yang,Kopin Liu
Publisher : World Scientific
Page : 653 pages
File Size : 52,5 Mb
Release : 2004
Category : Science
ISBN : 9789812565426

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Modern Trends in Chemical Reaction Dynamics by Xueming Yang,Kopin Liu Pdf

The field of chemical reaction dynamics has made tremendous progressduring the last decade or so. This is due largely to the developmentof many new, state-of-the-art experimental and theoretical techniquesduring that period. It is beneficial to present these advances, boththeoretical and experimental, in a review volume published in twoparts (Parts I and II). The primary purpose of this review volume isto provide graduate students and experts in the field with a ratherdetailed picture of the current status of advanced experimental andtheoretical research in chemical reaction dynamics. All chapters inthese two parts have been written by world-renowned experts active insuch research.

Author : Xueming Yang,Kopin Liu
Publisher : World Scientific
Page : 652 pages
File Size : 47,8 Mb
Release : 2004-03-09
Category : Science
ISBN : 9789814485265

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Modern Trends in Chemical Reaction Dynamics by Xueming Yang,Kopin Liu Pdf

' The field of chemical reaction dynamics has made tremendous progress during the last decade or so. This is due largely to the development of many new, state-of-the-art experimental and theoretical techniques during that period. It is beneficial to present these advances, both theoretical and experimental, in a review volume published in two parts (Parts I and II). The primary purpose of this review volume is to provide graduate students and experts in the field with a rather detailed picture of the current status of advanced experimental and theoretical research in chemical reaction dynamics. All chapters in these two parts have been written by world-renowned experts active in such research. Contents:Multiple Channel Reaction Dynamics Using Universal Crossed Molecular Beam Techniques (X-M Yang)Ion Imaging Applied to the Study of Chemical Dynamics (D W Chandler & J I Cline)The Dynamics of Hydrogen Atom Abstraction from Polyatomic Molecules (X-H Liu & A G Suits)Ab Initio Potential Energy Surfaces of Large Reaction Systems (A M Mebel)Theoretical Dynamics Treatment of Chemical Reactions (J Z H Zhang et al.)Quasiclassical Trajectory Studies of Four-Atom Reactions (D Troya et al.)Recent Developments in Statistical Rate Theory for Unimolecular and Complex-Forming Reactions (S C Smith)Non-Born-Oppenheimer Chemistry: Potential Surfaces, Couplings, and Dynamics (A W Jasper et al.)Semiclassical Theory of Nonadiabatic Transition and Tunneling (C-Y Zhu)Transition State Spectroscopy (D M Neumark)Coincidence Imaging Techniques (R E Continetti & C C Hayden)Time-Resolved Photoelectron Spectroscopy and Imaging (T Suzuki)Manipulating Cold Molecules with Nonresonant Fields (B Friedrich) Readership: Undergraduate and graduate students in chemistry as well as atomic and molecular physics; researchers in physical chemistry. Keywords:Physical Chemistry;Chemical Physics;Molecular Physics;Chemical Reaction Dynamics;Molecular Dynamics;Quantum Dynamics;Photochemistry;Theoretical ChemistryReviews:“This volume will be an important resource for a diverse community of scholars for some time to come. Equations, schemes, and figures are of high quality and free of typographical errors. Each chapter is extensively referenced, with the bulk of the references occurring from 1998 to 2002. The problems chosen for study in this volume span a range of new and exciting intellectual pursuits at the forefront of research in chemical reaction dynamics.”Journal of the American Chemical Society '

Author : D.C. Clary
Publisher : Springer Science & Business Media
Page : 420 pages
File Size : 53,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400946187

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The Theory of Chemical Reaction Dynamics by D.C. Clary Pdf

The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.

Author : Raphael D. Levine
Publisher : Cambridge University Press
Page : 574 pages
File Size : 44,5 Mb
Release : 2009-06-04
Category : Technology & Engineering
ISBN : 1139442872

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Molecular Reaction Dynamics by Raphael D. Levine Pdf

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.

Author : Raphael D. Levine,Richard Barry Bernstein
Publisher : Oxford University Press, USA
Page : 535 pages
File Size : 53,8 Mb
Release : 1987
Category : Chemical reaction, Conditions and laws of
ISBN : 0195053958

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Molecular Reaction Dynamics and Chemical Reactivity by Raphael D. Levine,Richard Barry Bernstein Pdf

Author : Mark Brouard,Claire Vallance
Publisher : Royal Society of Chemistry
Page : 128 pages
File Size : 55,6 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782626145

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Tutorials in Molecular Reaction Dynamics by Mark Brouard,Claire Vallance Pdf

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.

Author : Kopin Liu
Publisher : World Scientific
Page : 484 pages
File Size : 54,8 Mb
Release : 1996
Category : Science
ISBN : 9789814317184

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The Chemical Dynamics and Kinetics of Small Radicals by Kopin Liu Pdf

This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.

Author : Niels E. Henriksen,Flemming Y. Hansen
Publisher : Oxford University Press on Demand
Page : 391 pages
File Size : 42,8 Mb
Release : 2008
Category : Science
ISBN : 9780199203864

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Theories of Molecular Reaction Dynamics by Niels E. Henriksen,Flemming Y. Hansen Pdf

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. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive 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.

Author : Lionel Raff,Ranga Komanduri,Martin Hagan,Satish Bukkapatnam
Publisher : Oxford University Press
Page : 312 pages
File Size : 54,6 Mb
Release : 2012-01-18
Category : Science
ISBN : 9780199909889

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Neural Networks in Chemical Reaction Dynamics by Lionel Raff,Ranga Komanduri,Martin Hagan,Satish Bukkapatnam Pdf

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

Author : Anonim
Publisher : Unknown
Page : 526 pages
File Size : 44,8 Mb
Release : 2004
Category : Electronic
ISBN : OCLC:66653925

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Modern Trends in Chemical Reaction Dynamics by Anonim Pdf

Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 52,9 Mb
Release : 2007-04-29
Category : Science
ISBN : 9781402045479

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Chemical Kinetics and Reaction Dynamics by Santosh K. Upadhyay Pdf

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.