Quantum Chemistry And Dynamics Of Excited States

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Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Theoretical Chemistry for Electronic Excited States

Author : Michael A. Robb
Publisher : Royal Society of Chemistry
ISBN 13 : 1782628649
Total Pages : 226 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Theoretical Chemistry for Electronic Excited States by : Michael A. Robb

Download or read book Theoretical Chemistry for Electronic Excited States written by Michael A. Robb and published by Royal Society of Chemistry. This book was released on 2018-03-02 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book is intended to provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

Excited States in Quantum Chemistry

Author : Cleanthes A. Nicolaides
Publisher : Springer Science & Business Media
ISBN 13 : 940099902X
Total Pages : 572 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides

Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.

Excited States in Quantum Chemistry

Author : Cleanthes A. Nicolaides
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (251 download)

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Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides

Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by . This book was released on 1979 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Quantum Dynamics

Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 273 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Structure and Dynamics of Atoms and Molecules

Author : Jean-Louis Calais
Publisher : Springer Science & Business Media
ISBN 13 :
Total Pages : 286 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Structure and Dynamics of Atoms and Molecules by : Jean-Louis Calais

Download or read book Structure and Dynamics of Atoms and Molecules written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 1995 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: A companion volume to Conceptual Trends in Quantum Chemistry, this work contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The polarization between ab initio and semi-empirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen-transfer theory and electron delocalization are treated in two further papers. Explicitly time-dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, are represented by an article about the quantum dynamics of diatoms in external fields. A view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory.

Ionized and Excited States

Author :
Publisher :
ISBN 13 :
Total Pages : 476 pages
Book Rating : 4.:/5 (636 download)

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Book Synopsis Ionized and Excited States by :

Download or read book Ionized and Excited States written by and published by . This book was released on 1976 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170945
Total Pages : 635 pages
Book Rating : 4.3/5 (511 download)

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Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty

Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 635 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Structure and Dynamics of Electronic Excited States

Author : Jaan Laane
Publisher : Springer Science & Business Media
ISBN 13 : 3642598552
Total Pages : 324 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Structure and Dynamics of Electronic Excited States by : Jaan Laane

Download or read book Structure and Dynamics of Electronic Excited States written by Jaan Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: New developments in laser technology and theoretical modeling has allowed physicists to control chemical reactions using lasers and to attain an understanding of the underlying photochemical reaction mechanism. The book gives an up-to-date presentation of this research area, covering time-resolved spectroscopy and the dynamical behavior of electronically excited states.

Localization and Delocalization in Quantum Chemistry

Author : Odilon Chalvet
Publisher : Springer
ISBN 13 :
Total Pages : 506 pages
Book Rating : 4.:/5 (44 download)

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Book Synopsis Localization and Delocalization in Quantum Chemistry by : Odilon Chalvet

Download or read book Localization and Delocalization in Quantum Chemistry written by Odilon Chalvet and published by Springer. This book was released on 1976-06-30 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.

Quantum Chemistry

Author : Tamás Veszprémi
Publisher : Springer
ISBN 13 : 9780306461644
Total Pages : 383 pages
Book Rating : 4.4/5 (616 download)

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Book Synopsis Quantum Chemistry by : Tamás Veszprémi

Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer. This book was released on 1999-12-31 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Time-Dependent Density Functional Theory

Author : Chaoyuan Zhu
Publisher : CRC Press
ISBN 13 : 1000647072
Total Pages : 520 pages
Book Rating : 4.0/5 (6 download)

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Book Synopsis Time-Dependent Density Functional Theory by : Chaoyuan Zhu

Download or read book Time-Dependent Density Functional Theory written by Chaoyuan Zhu and published by CRC Press. This book was released on 2022-12-29 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

Intramolecular Dynamics

Author : Joshua Jortner
Publisher : Springer Science & Business Media
ISBN 13 : 9400979274
Total Pages : 550 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Intramolecular Dynamics by : Joshua Jortner

Download or read book Intramolecular Dynamics written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 550 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Fifteenth Jerusalem Symposium reflected the high standards of the former international scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was intramo lecular dynamics, a subject of central interest for theoreticians, che mists and biologists. During the last two decades, there has been remarkable pro gress in our understanding of time dependent phenomena. The development and application of the modern techniques of quantum mechanics and sta tistical mechanics to excited-state dynamics and to chemical and biophy sical systems constitutes a fast developing current research area. The main theme of the Symposium was built around a conceptual framework for the elucidation of photophysical and photochemical phenomena in atoms, molecules, van der Waals complexes and clusters, condensed phases, poly mers and biological supermolecules. The interdisciplinary nature of this research field was deliberated by intensive and extensive interactions between scientists from different disciplines and between theory and experiment. This volume provides a record of the invited lectures at the Symposium.

Density-Functional Methods for Excited States

Author : Nicolas Ferré
Publisher : Springer
ISBN 13 : 3319220810
Total Pages : 481 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Density-Functional Methods for Excited States by : Nicolas Ferré

Download or read book Density-Functional Methods for Excited States written by Nicolas Ferré and published by Springer. This book was released on 2015-08-26 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Polish Quantum Chemistry from Kolos to Now

Author : Monika Musial
Publisher : Elsevier
ISBN 13 : 0443185956
Total Pages : 438 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Polish Quantum Chemistry from Kolos to Now by : Monika Musial

Download or read book Polish Quantum Chemistry from Kolos to Now written by Monika Musial and published by Elsevier. This book was released on 2023-06-05 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. Updates on the latest developments and performance of SAPT Presents key theory and applications of high precision calculations for few electron systems Includes discussions on the development and applications of the DFT approach

Electron Dynamics in Molecular Interactions

Author : Frank Hagelberg
Publisher : World Scientific
ISBN 13 : 1783264535
Total Pages : 968 pages
Book Rating : 4.7/5 (832 download)

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Book Synopsis Electron Dynamics in Molecular Interactions by : Frank Hagelberg

Download or read book Electron Dynamics in Molecular Interactions written by Frank Hagelberg and published by World Scientific. This book was released on 2013-12-23 with total page 968 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes — an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom. Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field. Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics. Contents:Preparations:Ab Initio Theory of Electronic StructureThe Adiabatic and the Diabatic RepresentationBasic Concepts of Scattering TheorySemiclassical NotionsOpen Systems: Elements of Rate TheoryMethods:Time-Independent Theory of Molecular Collisions I: Multichannel ScatteringTime-Independent Theory of Molecular Collisions II: The Electronic ProblemThe Time-Dependent Self-consistent Field TheoryEvolution of Coherent Molecular States: Electron Nuclear Dynamics TheoryThe Classical Electron AnalogHopping and SpawningSemiclassical Propagator TechniquesQuantum Hydrodynamics I: Coupled Trajectories in Bohmian MechanicsQuantum Hydrodynamics II: The Semiclassical Liouville-Von Neumann EquationWavepacket Propagation MethodsDensity Functional DynamicsDecoherenceSpecial Topics:Ultrafast Optical SpectroscopyOptical Control of Electron Multistate Molecular DynamicsElectron Transfer in Condensed MediaElectronic Friction in Molecule-Surface Interactions Readership: Graduate students and researchers in physical chemistry and computational physics; industrial chemists and physicists interested in the field. Key Features:This book provides an overview of the recent nonadiabatic theories of quantum molecular dynamics that are widely used and highly acknowledged in the community of physical chemistsThere is currently no other book available in the market that shares the publication scope of this bookIt can be used as a supplementary textbook to graduate level course in quantum chemistry or chemical dynamicsKeywords:Nonadiabatic Processes;Electronic Transitions;Molecular Dynamics;Quantum Trajectories;Wavepacket Propagation

Dynamics of the Excited State

Author : K. P. Lawley
Publisher : John Wiley & Sons
ISBN 13 : 0470143177
Total Pages : 676 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Dynamics of the Excited State by : K. P. Lawley

Download or read book Dynamics of the Excited State written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 676 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.