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Author : Jianhua Xing
Publisher :
ISBN 13 :
Total Pages : 202 pages
Book Rating : 4.:/5 (34 download)
Download or read book Chemical Dynamics Applications of Semiclassical Methods written by Jianhua Xing and published by . This book was released on 2002 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Semiclassical Methods in Chemical Dynamics written by and published by . This book was released on 1985 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: A general semiclassical (multidimensional WKB-type) approximation to quantum mechanics is reviewed. The principal feature of the approach is that it is able to incorporate the exact classical mechanics of the system and also the quantum principle of superposition. Applications to inelastic and reactive scattering, and to statistical mechanics and reaction rates are discussed. 13 refs.
Author : Eric J. Heller
Publisher : Princeton University Press
ISBN 13 : 0691163731
Total Pages : 472 pages
Book Rating : 4.6/5 (911 download)
Download or read book The Semiclassical Way to Dynamics and Spectroscopy written by Eric J. Heller and published by Princeton University Press. This book was released on 2018-06-05 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate-level text that examines the semiclassical approach to quantum mechanics Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics. A comprehensive approach for using classical mechanics to do quantum mechanics More than two hundred figures to assist intuition Emphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopy Chapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics
Author : David William Howey Swenson
Publisher :
ISBN 13 :
Total Pages : 268 pages
Book Rating : 4.:/5 (785 download)
Download or read book Quantum Effects from Classical Trajectories written by David William Howey Swenson and published by . This book was released on 2011 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: Semiclassical approaches to chemical dynamics show great promise as methods to obtain practical results for a wide range of problems. In this dissertation we make these approaches more practical, by improving the efficiency of the calculations, and apply them to a wider range of problems, by developing techniques to explore new kinds of problems. The approaches to improve the efficiency of semiclassical calculations essentially fall into two categories: we can reduce the number of trajectories we need in order to converge the calculation, or we can make each trajectory easier to calculate. (Of course, these two are not mutually exclusive.) In this work, we have made attempts on both sides. Our efforts to reduce the number of trajectories required have been focused on finding ways to make the Monte Carlo sampling more efficient. The first method uses time-dependent information in order to reduce the sampling space. The second explores the idea of histogramming the phase of the contribution to the integrand. Although only the first of these shows real promise as a way to speed up semiclassical calculations, both methods can provide insights on the nature of the quantum effects we observe. In an effort to make each trajectory easier to calculate, we developed a new method for calculating the monodromy matrix, which serves as the input to calculating the semiclassical prefactor. Calculating the semiclassical prefactor is the most computationally expensive part of generating a trajectory for a semiclassical calculation. Our new method doesn't break open the bottleneck, but it does make a meaningful improvement. Finally, we step beyond simple improvements in efficiency. The dynamics of fermions provide a challenge for semiclassical methods. We present a method for generating a semiclassical Hamiltonian from a second-quantized fermionic Hamiltonian. This technique is applied to a simple model of a molecular transistor, and the results are in excellent agreement with the exact quantum calculations.
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 :
Publisher :
ISBN 13 :
Total Pages : 107 pages
Book Rating : 4.:/5 (683 download)
Download or read book Semiclassical Methods in Chemical Reaction Dynamics written by and published by . This book was released on 1994 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt: Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems.
Author : Xiong Sun
Publisher :
ISBN 13 :
Total Pages : 354 pages
Book Rating : 4.:/5 (34 download)
Download or read book Semiclassical Approximations in Chemical Dynamics written by Xiong Sun and published by . This book was released on 1998 with total page 354 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 : 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 : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417724
Total Pages : 688 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 2020-11-10 with total page 688 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 : Pierre Gaspard
Publisher : John Wiley & Sons
ISBN 13 : 0470142138
Total Pages : 984 pages
Book Rating : 4.4/5 (71 download)
Download or read book Chemical Reactions and Their Control on the Femtosecond Time Scale written by Pierre Gaspard and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 984 pages. Available in PDF, EPUB and Kindle. Book excerpt: Continuing the tradition of the Advances in Chemical Physics series, Volume 101: Chemical Reactions and Their Control on the Femtosecond Time Scale details the extraordinary findings reported at the XXth Solvay Conference on Chemistry, held at the Universite Libre de Bruxelles, Belgium, from November 28 to December 2, 1995. This new volume discusses the remarkable opportunities afforded by the femtosecond laser, focusing on the host of phenomena this laser has made it possible to observe. Examining molecules on the intrinsic time scale of their vibrations as well as their dissociative motions and electronic excitations represents only part of a broadened scientific window made possible by the femtosecond laser. The assembled studies, with follow-up discussions, reflect the many specialties and perspectives of the Conference's 65 participants as well as their optimism concerning the breadth of scientific discovery now open to them. The studies shed light on the laser's enhanced technical reach in the area of coherent control of chemical reactions as well as of more general quantum systems. The theoretical fundamentals of femto-chemistry, the unique behavior of the femtosecond laser, and a view toward future technological applications were also discussed: * Femtochemistry: chemical reaction dynamics and their control * Coherent control with femtosecond laser pulses * Femtosecond chemical dynamics in condensed phases * Control of quantum many-body dynamics * Experimental observation of laser control * Solvent dynamics and RRKM theory of clusters * High-resolution spectroscopy and intramolecular dynamics * Molecular Rydberg states and ZEKE spectroscopy * Transition-state spectroscopy and photodissociation * Quantum and semiclassical theories of chemical reaction rates. A fascinating and informative status report on the cutting-edge chemical research made possible by the femtosecond laser, Chemical Reactions and Their Control on the Femtosecond Time Scale is an indispensable volume for professionals and students alike. The femtosecond laser and chemistry's extraordinary new frontier of molecular motions observed on the scale of a quadrillionth of a second. Research chemists have only tapped the surface of the spectacular reach and precision of the femtosecond laser, a technology that has allowed them to observe the dynamics of molecules on the intrinsic time scale of their vibrations, dissociative motions, and electronic excitations. Volume 101 in the Advances in Chemical Physics series, Chemical Reactions and Their Control on the Femtosecond Time Scale details their extraordinary findings, presented at the XXth Solvay Conference on Chemistry, in Brussels. The studies reflect the work, in part, of the Conference's 65 participants, including many prominent contributors. Together they shed light on the laser's enhanced technical range in the area of coherent control of chemical reactions as well as of more general quantum systems. The theoretical fundamentals of femtochemistry, the unique behavior of the femtosecond laser, and a view toward future technological applications were also discussed. An exceptionally up-to-date examination of the chemical analyses made possible by the femtosecond laser, Chemical Reactions and Their Control on the Femtosecond Time Scale is an important reference for professionals and students interested in enhancing their research capabilities with this remarkable tool. From 1993 to 1996, she worked with Dr. P. Gaspard at the Universite Libre de Bruxelles, Belgium, on the application of new semiclassical techniques to elementary chemical reaction processes.
Author : Eric R. Bittner
Publisher : CRC Press
ISBN 13 : 1439882142
Total Pages : 334 pages
Book Rating : 4.4/5 (398 download)
Download or read book Quantum Dynamics written by Eric R. Bittner and published by CRC Press. This book was released on 2009-07-21 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Even though time-dependent spectroscopic techniques continue to push the frontier of chemical physics, they receive scant mention in introductory courses and are poorly covered in standard texts. Quantum Dynamics: Applications in Biological and Materials Systems bridges the gap between what is traditionally taught in a one-semester quantum chemistr
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 : 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 : John Zeng Hui Zhang
Publisher : World Scientific
ISBN 13 : 9814496413
Total Pages : 389 pages
Book Rating : 4.8/5 (144 download)
Download or read book Theory And Application Of Quantum Molecular Dynamics written by John Zeng Hui Zhang and published by World Scientific. This book was released on 1998-12-08 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.
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 :
Publisher :
ISBN 13 :
Total Pages : 880 pages
Book Rating : 4.3/5 (91 download)
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 880 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
