Theoretical Studies Of Condensed Phase Reaction Rate Constants

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Reaction Rate Constant Computations

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Author : Keli Han
Publisher : Royal Society of Chemistry
ISBN 13 : 1849736502
Total Pages : 592 pages
Book Rating : 4.8/5 (497 download)

Book Synopsis Reaction Rate Constant Computations by : Keli Han

Download or read book Reaction Rate Constant Computations written by Keli Han and published by Royal Society of Chemistry. This book was released on 2014 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.

Reaction In Condensed Phases

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Author : Henry Eyring
Publisher : Elsevier
ISBN 13 : 0323142397
Total Pages : 817 pages
Book Rating : 4.3/5 (231 download)

Book Synopsis Reaction In Condensed Phases by : Henry Eyring

Download or read book Reaction In Condensed Phases written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 817 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry: An Advanced Treatise: Reactions in Condensed Phases, Volume VII, deals with reactions in condensed phases. The purpose of this treatise is to present a comprehensive treatment of physical chemistry for advanced students and investigators in a reasonably small number of volumes. An attempt has been made to include all important topics in physical chemistry together with borderline subjects which are of particular interest and importance. The book begins by discussing the basic principles of reaction rates in solution. This is followed by separate chapters on estimating the rate parameters of elementary reactions; the use of correlation diagrams to interpret organic reactions; perturbation of reaction rates by substituents; and inorganic reactions. Subsequent chapters cover the important field of free radicals, including chain reactions and solvent effects; heterogeneous catalysis; various types of surface reactions; surface annealing; electron reactions; nucleation; and radiation chemistry. The book presents a broad picture of current developments in reaction rates in condensed phases in a form accessible to all students of chemical kinetics. This treatment, by experts in widely different areas, will hopefully meet many student needs and provide a useful overview for all.

Reaction Rate Theory and Rare Events

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Author : Baron Peters
Publisher : Elsevier
ISBN 13 : 0444594701
Total Pages : 636 pages
Book Rating : 4.4/5 (445 download)

Book Synopsis Reaction Rate Theory and Rare Events by : Baron Peters

Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Theories of Molecular Reaction Dynamics

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Author : Niels E. Henriksen
Publisher : Oxford University Press, USA
ISBN 13 : 0199203865
Total Pages : 391 pages
Book Rating : 4.1/5 (992 download)

Book Synopsis Theories of Molecular Reaction Dynamics by : Niels E. Henriksen

Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical Methods in Condensed Phase Chemistry

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Author : S.D. Schwartz
Publisher : Springer Science & Business Media
ISBN 13 : 0306469499
Total Pages : 314 pages
Book Rating : 4.3/5 (64 download)

Book Synopsis Theoretical Methods in Condensed Phase Chemistry by : S.D. Schwartz

Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.

Chemical Kinetics and Reaction Dynamics

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Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
ISBN 13 : 1402045476
Total Pages : 256 pages
Book Rating : 4.4/5 (2 download)

Book Synopsis Chemical Kinetics and Reaction Dynamics by : Santosh K. Upadhyay

Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules

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Author : Daimay Lin-Vien
Publisher : Elsevier
ISBN 13 : 0080571166
Total Pages : 522 pages
Book Rating : 4.0/5 (85 download)

Book Synopsis The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules by : Daimay Lin-Vien

Download or read book The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules written by Daimay Lin-Vien and published by Elsevier. This book was released on 1991-12-02 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: This necessary desk reference for every practicing spectroscopist represents the first definitive book written specifically to integrate knowledge about group frequencies in infrared as well as Raman spectra. In the spirit of previous classics developed by Bellamy and others, this volume has expanded its scope and updated its coverage. In addition to detailing characteristic group frequencies of compounds from a comprehensive assortment of categories, the book includes a collection of spectra and a literature search conducted to verify existing correlations and to determine ways to enhance correlations between vibrational frequencies and molecular structure. Particular attention has been given to the correlation between Raman characteristic frequencies and molecular structure. - Constitutes a necessary reference for every practicing vibrational spectroscopist - Provides the new definitive text on characteristic frequencies of organic molecules - Incorporates group frequencies for both infrared and Raman spectra - Details the characteristic IR and Raman frequencies of compounds in more than twenty major categories - Includes an extensive collection of spectra - Compiled by internationally recognized experts

Theoretical Studies of the Dynamics of Chemical Reactions

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Author : Wei-Ping Hu
Publisher :
ISBN 13 :
Total Pages : 520 pages
Book Rating : 4.:/5 (319 download)

Book Synopsis Theoretical Studies of the Dynamics of Chemical Reactions by : Wei-Ping Hu

Download or read book Theoretical Studies of the Dynamics of Chemical Reactions written by Wei-Ping Hu and published by . This book was released on 1995 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Atkins' Physical Chemistry

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Author : Peter Atkins
Publisher : Oxford University Press
ISBN 13 : 0198847815
Total Pages : 968 pages
Book Rating : 4.1/5 (988 download)

Book Synopsis Atkins' Physical Chemistry by : Peter Atkins

Download or read book Atkins' Physical Chemistry written by Peter Atkins and published by Oxford University Press. This book was released on 2022-12-05 with total page 968 pages. Available in PDF, EPUB and Kindle. Book excerpt: The exceptional quality of previous editions has been built upon to make the twelfth edition of Atkins' Physical Chemistry even more closely suited to the needs of both lecturers and students. The writing style has been refreshed in collaboration with current students of physical chemistry in order to retain the clarity for which the book is recognised while mirroring the way you read and engage with information.The new edition is now available as an enhanced e-book, which offers you a richer, more dynamic learning experience. It does this by incorporating digital enhancements that are carefully curated and thoughtfully inserted at meaningful points to enhance the learning experience. In addition, it offers formative auto-graded assessment materials to provide you with regular opportunities to test their understanding.Digital enhancements introduced for the new edition include dynamic graphs, which you can interact with to explore how the manipulation of variables affects the results of the graphs; self-check questions at the end of every Topic; video content from physical chemists; and video tutorials to accompany each Focus, which dig deeper into the key equations introduced. There is also a new foundational prologue entitled 'Energy: A First Look', which summarizes key concepts that are best kept in mindright from the beginning of your physical chemistry studies.The coupling of the broad coverage of the subject with a structure and use of pedagogy that is even more innovative will ensure Atkins' Physical Chemistry remains the textbook of choice for studying physical chemistry.

Combustion Theory

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Author : Forman A. Williams
Publisher : CRC Press
ISBN 13 : 0429973683
Total Pages : 549 pages
Book Rating : 4.4/5 (299 download)

Book Synopsis Combustion Theory by : Forman A. Williams

Download or read book Combustion Theory written by Forman A. Williams and published by CRC Press. This book was released on 2018-03-05 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combustion Theory delves deeper into the science of combustion than most other texts and gives insight into combustions from a molecular and a continuum point of view. The book presents derivations of the basic equations of combustion theory and contains appendices on the background of subjects of thermodynamics, chemical kinetics, fluid dynamics, and transport processes. Diffusion flames, reactions in flows with negligible transport and the theory of pre-mixed flames are treated, as are detonation phenomena, the combustion of solid propellents, and ignition, extinction, and flamibility pehnomena.

Theory and Applications of the Empirical Valence Bond Approach

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Author : Fernanda Duarte
Publisher : John Wiley & Sons
ISBN 13 : 1119245370
Total Pages : 283 pages
Book Rating : 4.1/5 (192 download)

Book Synopsis Theory and Applications of the Empirical Valence Bond Approach by : Fernanda Duarte

Download or read book Theory and Applications of the Empirical Valence Bond Approach written by Fernanda Duarte and published by John Wiley & Sons. This book was released on 2017-02-10 with total page 283 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach

Modern Electronic Structure Theory and Applications in Organic Chemistry

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Author : Ernest R. Davidson
Publisher : World Scientific
ISBN 13 : 9789810231682
Total Pages : 396 pages
Book Rating : 4.2/5 (316 download)

Book Synopsis Modern Electronic Structure Theory and Applications in Organic Chemistry by : Ernest R. Davidson

Download or read book Modern Electronic Structure Theory and Applications in Organic Chemistry written by Ernest R. Davidson and published by World Scientific. This book was released on 1997 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of ?-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial åã correlation that is known to be important in organic reactions.

New Trends in Kramers’ Reaction Rate Theory

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Author : P. Talkner
Publisher : Springer Science & Business Media
ISBN 13 : 9401104654
Total Pages : 258 pages
Book Rating : 4.4/5 (11 download)

Book Synopsis New Trends in Kramers’ Reaction Rate Theory by : P. Talkner

Download or read book New Trends in Kramers’ Reaction Rate Theory written by P. Talkner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: The escape from metastable states via noise-assisted hopping and/or tunneling is pivotal to many scientific disciplines. It impacts on such diverse physical, chemical and biological processes as diffusion in solids, chemical reactions, nucleation phenomena and transfer of matter and information in biological systems. This volume surveys recent developments in the rate theory of both equilibrium and nonequilibrium processes. The understanding of the classical and quantum-mechanical concepts of this theory is deepened and extended in order to cope with various problems which, in particular, arise in complex systems. A wide range of applications are discussed such as correlated hops in periodic potentials, fluctuating barriers, transitions to limit cycles, discrete time dynamics, random walks on selfsimilar structures, and nonexponential decay in disordered systems is covered and profoundly discussed. For research workers and graduate students in chemistry, physics and biology with an interest in reaction rate theory.

Theoretical Chemistry Accounts

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Author : Christopher Cramer
Publisher : Springer Science & Business Media
ISBN 13 : 3662104210
Total Pages : 205 pages
Book Rating : 4.6/5 (621 download)

Book Synopsis Theoretical Chemistry Accounts by : Christopher Cramer

Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.

THEORY CHEM REACT DYN

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Author : Michael Baer
Publisher : CRC Press
ISBN 13 :
Total Pages : 270 pages
Book Rating : 4.:/5 ( download)

Book Synopsis THEORY CHEM REACT DYN by : Michael Baer

Download or read book THEORY CHEM REACT DYN written by Michael Baer and published by CRC Press. This book was released on 1985-11-19 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Encyclopedia of Chemical Physics and Physical Chemistry

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Author : John H. Moore
Publisher : CRC Press
ISBN 13 : 1003803288
Total Pages : 986 pages
Book Rating : 4.0/5 (38 download)

Book Synopsis Encyclopedia of Chemical Physics and Physical Chemistry by : John H. Moore

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.

Scientific and Technical Aerospace Reports

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Author :
Publisher :
ISBN 13 :
Total Pages : 892 pages
Book Rating : 4.:/5 (31 download)

Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt: