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Non Adiabatic Effects In Chemical Dynamics
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Book Synopsis Non-adiabatic Effects in Chemical Dynamics by : Royal Society of Chemistry (Great Britain). Faraday Division
Download or read book Non-adiabatic Effects in Chemical Dynamics written by Royal Society of Chemistry (Great Britain). Faraday Division and published by . This book was released on 2004 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura
Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Book Synopsis Modern Methods for Multidimensional Dynamics Computations in Chemistry by : Donald Leo Thompson
Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Book Synopsis Introduction To Nonadiabatic Dynamics by : Nakamura Hiroki
Download or read book Introduction To Nonadiabatic Dynamics written by Nakamura Hiroki and published by World Scientific. This book was released on 2019-09-26 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Book Synopsis Molecular Materials by : Duncan W. Bruce
Download or read book Molecular Materials written by Duncan W. Bruce and published by John Wiley & Sons. This book was released on 2011-04-04 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: “... the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials
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.
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 281 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.
Book Synopsis The Role of Degenerate States in Chemistry, Volume 124 by : Michael Baer
Download or read book The Role of Degenerate States in Chemistry, Volume 124 written by Michael Baer and published by John Wiley & Sons. This book was released on 2003-04-14 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
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 on Demand. 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.
Book Synopsis Non-Adiabetic Effects in Chemical Dynamics by : Royal Society of Chemistry
Download or read book Non-Adiabetic Effects in Chemical Dynamics written by Royal Society of Chemistry and published by . This book was released on 2004 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on recent developments in the field of electronically non-adiabatic transitions which are central to a wide variety of rate processes, ranging from charge transfer collisions in the upper atmosphere and interstellar material to organic photochemistry. Work is presented in the following areas: photochemical dynamics; fine structure and charge transfer processes; surface hopping; observable consequences of geometric phase; dissociative attachment; non-adiabatic processes in biology; and application to cold atom collisions. 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.
Book Synopsis Conical Intersections by : Wolfgang Domcke
Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2011 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
Book Synopsis Chemical Bonding at Surfaces and Interfaces by : Anders Nilsson
Download or read book Chemical Bonding at Surfaces and Interfaces written by Anders Nilsson and published by Elsevier. This book was released on 2011-08-11 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
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 634 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
Book Synopsis Conical Intersections: Electronic Structure, Dynamics & Spectroscopy by : Wolfgang Domcke
Download or read book Conical Intersections: Electronic Structure, Dynamics & Spectroscopy written by Wolfgang Domcke and published by World Scientific. This book was released on 2004-07-14 with total page 857 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections in the fields of molecular spectroscopy and laser control of chemical reaction dynamics.This book has been selected for coverage in:• CC / Physical, Chemical & Earth Sciences• Chemistry Citation Index(tm)• Index to Scientific Book Contents® (ISBC)
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.
Book Synopsis Advances in Chemical Physics by : Ilya Prigogine
Download or read book Advances in Chemical Physics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2003-04-14 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest edition of the leading forum in chemical physics Edited by Nobel Prize winner Ilya Prigogine and renowned authority Stuart A. Rice. The Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume reports recent advances in electron-transfer research, with significant, up-to-date chapters by internationally recognized researchers. Volume 123 collects innovative papers on "Transition Path Sampling," "Dynamics of Chemical Reactions and Chaos," "The Role of Self Similarity in Renormalization Group Theory," and several other related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
Book Synopsis Springer Handbook of Surface Science by : Mario Rocca
Download or read book Springer Handbook of Surface Science written by Mario Rocca and published by Springer Nature. This book was released on 2021-01-14 with total page 1273 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook delivers an up-to-date, comprehensive and authoritative coverage of the broad field of surface science, encompassing a range of important materials such metals, semiconductors, insulators, ultrathin films and supported nanoobjects. Over 100 experts from all branches of experiment and theory review in 39 chapters all major aspects of solid-state surfaces, from basic principles to applications, including the latest, ground-breaking research results. Beginning with the fundamental background of kinetics and thermodynamics at surfaces, the handbook leads the reader through the basics of crystallographic structures and electronic properties, to the advanced topics at the forefront of current research. These include but are not limited to novel applications in nanoelectronics, nanomechanical devices, plasmonics, carbon films, catalysis, and biology. The handbook is an ideal reference guide and instructional aid for a wide range of physicists, chemists, materials scientists and engineers active throughout academic and industrial research.
