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Author : Kathy Lynne Sorge
Publisher :
ISBN 13 :
Total Pages : 178 pages
Book Rating : 4.:/5 (34 download)
Download or read book Chemical Reaction Dynamics Using Semiclassical Methods written by Kathy Lynne Sorge and published by . This book was released on 2000 with total page 178 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Srihari Keshavamurthy
Publisher :
ISBN 13 :
Total Pages : 224 pages
Book Rating : 4.:/5 (33 download)
Download or read book Semiclassical Methods in Chemical Reaction Dynamics written by Srihari Keshavamurthy and published by . This book was released on 1994 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)
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.
Author : Xueming Yang
Publisher : World Scientific
ISBN 13 : 9812565426
Total Pages : 653 pages
Book Rating : 4.8/5 (125 download)
Download or read book Modern Trends in Chemical Reaction Dynamics written by Xueming Yang and published by World Scientific. This book was released on 2004 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Kopin Liu
Publisher : World Scientific
ISBN 13 : 9814485268
Total Pages : 653 pages
Book Rating : 4.8/5 (144 download)
Download or read book Modern Trends In Chemical Reaction Dynamics - Part I: Experiment And Theory written by Kopin Liu and published by World Scientific. This book was released on 2004-03-09 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Author : D.C. Clary
Publisher : Springer Science & Business Media
ISBN 13 : 940094618X
Total Pages : 420 pages
Book Rating : 4.4/5 (9 download)
Download or read book The Theory of Chemical Reaction Dynamics written by D.C. Clary and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Richard Barry Bernstein
Publisher : Springer Science & Business Media
ISBN 13 : 1461329132
Total Pages : 785 pages
Book Rating : 4.4/5 (613 download)
Download or read book Atom - Molecule Collision Theory written by Richard Barry Bernstein and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be "understood" from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This "coming together" of the subject (and, incidentally, of physicists and chemists !), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.
Author : W. Jakubetz
Publisher : Springer Science & Business Media
ISBN 13 : 3642565115
Total Pages : 206 pages
Book Rating : 4.6/5 (425 download)
Download or read book Methods in Reaction Dynamics written by W. Jakubetz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
Author : Kopin Liu
Publisher : World Scientific
ISBN 13 : 9814482277
Total Pages : 539 pages
Book Rating : 4.8/5 (144 download)
Download or read book Modern Trends In Chemical Reaction Dynamics - Part Ii: Experiment And Theory written by Kopin Liu and published by World Scientific. This book was released on 2004-11-22 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 (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.
Author : Robert Wyatt
Publisher : CRC Press
ISBN 13 : 9780824795382
Total Pages : 692 pages
Book Rating : 4.7/5 (953 download)
Download or read book Dynamics of Molecules and Chemical Reactions written by Robert Wyatt and published by CRC Press. This book was released on 1996-06-27 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.
Author : Chaoyuan Zhu
Publisher : Springer Nature
ISBN 13 : 981974296X
Total Pages : 280 pages
Book Rating : 4.8/5 (197 download)
Download or read book Semiclassical Nonadiabatic Molecular Dynamics written by Chaoyuan Zhu and published by Springer Nature. This book was released on with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Donald Leo Thompson
Publisher : World Scientific
ISBN 13 : 9789810233426
Total Pages : 764 pages
Book Rating : 4.2/5 (334 download)
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.
Author :
Publisher :
ISBN 13 :
Total Pages : 892 pages
Book Rating : 4.:/5 (31 download)
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:
Author : Donald Truhlar
Publisher : Springer Science & Business Media
ISBN 13 : 1475717350
Total Pages : 859 pages
Book Rating : 4.4/5 (757 download)
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Author : Elliot R. Bernstein
Publisher : Oxford University Press
ISBN 13 : 0195090047
Total Pages : 272 pages
Book Rating : 4.1/5 (95 download)
Download or read book Chemical Reactions in Clusters written by Elliot R. Bernstein and published by Oxford University Press. This book was released on 1996-06-06 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work covers important new developments since 1990 in the area of cluster chemistry. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions and ionic reactions.
Author : Beata Walczak
Publisher : Elsevier
ISBN 13 : 008054374X
Total Pages : 571 pages
Book Rating : 4.0/5 (85 download)
Download or read book Wavelets in Chemistry written by Beata Walczak and published by Elsevier. This book was released on 2000-05-10 with total page 571 pages. Available in PDF, EPUB and Kindle. Book excerpt: Wavelets seem to be the most efficient tool in signal denoising and compression. They can be used in an unlimited number of applications in all fields of chemistry where the instrumental signals are the source of information about the studied chemical systems or phenomena, and in all cases where these signals have to be archived. The quality of the instrumental signals determines the quality of answer to the basic analytical questions: how many components are in the studied systems, what are these components like and what are their concentrations? Efficient compression of the signal sets can drastically speed up further processing such as data visualization, modelling (calibration and pattern recognition) and library search. Exploration of the possible applications of wavelets in analytical chemistry has just started and this book will significantly speed up the process. The first part, concentrating on theoretical aspects, is written in a tutorial-like manner, with simple numerical examples. For the reader's convenience, all basic terms are explained in detail and all unique properties of wavelets are pinpointed and compared with the other types of basis function. The second part presents applications of wavelets from many branches of chemistry which will stimulate chemists to further exploration of this exciting subject.
Author : Stavros C. Farantos
Publisher : Springer
ISBN 13 : 3319099884
Total Pages : 165 pages
Book Rating : 4.3/5 (19 download)
Download or read book Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics written by Stavros C. Farantos and published by Springer. This book was released on 2014-09-22 with total page 165 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.
