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Author : Shenghua Shi
Publisher :
ISBN 13 :
Total Pages : 292 pages
Book Rating : 4.:/5 (29 download)
Download or read book Quantum Mechanical and Semiclassical Approach to Molecular Dynamics written by Shenghua Shi and published by . This book was released on 1984 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Hiroki Nakamura
Publisher : World Scientific Publishing Company
ISBN 13 : 9789811266348
Total Pages : 0 pages
Book Rating : 4.2/5 (663 download)
Download or read book Semiclassical Molecular Dynamics Simulation Method written by Hiroki Nakamura and published by World Scientific Publishing Company. This book was released on 2024-11-30 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Various quantum mechanical effects such as nonadiabatic transition, tunneling, and interference phenomena play crucial roles in chemical and biological systems. Semiclassical molecular dynamics is an attempt to properly treat these effects in computational simulations, and this book presents and explains how this may be achieved with the use of new methods and theoretical frameworks developed by the authors. This semiclassical approach could provide a powerful step forward to tackle and clarify the quantum dynamics in large chemical and biological systems, which is currently not feasible by the full quantum mechanical methods.
Author : John Z. H. Zhang
Publisher : World Scientific
ISBN 13 : 9789810233884
Total Pages : 390 pages
Book Rating : 4.2/5 (338 download)
Download or read book Theory and Application of Quantum Molecular Dynamics written by John Z. H. Zhang and published by World Scientific. This book was released on 1999 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.
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 : 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 : M. S. Child
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 440 pages
Book Rating : 4.3/5 (91 download)
Download or read book Semiclassical Mechanics with Molecular Applications written by M. S. Child and published by Oxford University Press, USA. This book was released on 1991 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Semiclassical mechanics relates Newton's classical theory to modern quantum mechanics in a manner designed for the interpretation of the most recent experimental evidence. The theory is physically intuitive and computationally accurate, and is particularly powerful for large quantum numbers - hence it has special reference to atomic, nuclear, and molecular physics. It also proves to be remarkably accurate even for the lowest quantum states. This book gives a comprehensive account of the application of the theory to molecular systems, with particular attention paid to the problems of non-separability. Spectroscopy is addressed in addition to collision theory. Although it is primarily a research monograph, the inclusion of problems at the end of each chapter makes this book equally applicable as a graduate text.
Author : Gert D. Billing
Publisher : Oxford University Press
ISBN 13 : 9780198033424
Total Pages : 252 pages
Book Rating : 4.0/5 (334 download)
Download or read book The Quantum Classical Theory written by Gert D. Billing and published by Oxford University Press. This book was released on 2003-01-23 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc. These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes. This book gives an overview of quantum-classical methods that are currently used for a theoretical description of these molecular processes. It gives the theoretical background for the derivation of the theories from first principles. Enough details are provided to allow numerical implementation of the methods. The book gives the necessary background for understanding the approximations behind the methods and the working schemes for treating energy transfer processes from diatomic to polyatomic molecules, reactions at surfaces, non-adiabatic processes, and chemical reactions.
Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)
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.
Author : Thomas S. Hofer
Publisher : Frontiers Media SA
ISBN 13 : 2889456269
Total Pages : 188 pages
Book Rating : 4.8/5 (894 download)
Download or read book Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications written by Thomas S. Hofer and published by Frontiers Media SA. This book was released on 2018-11-28 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.
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 : Frank Hagelberg
Publisher : World Scientific
ISBN 13 : 1783264535
Total Pages : 968 pages
Book Rating : 4.7/5 (832 download)
Download or read book Electron Dynamics In Molecular Interactions: Principles And Applications 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.
Author : Hanno Schmiedt
Publisher : Springer
ISBN 13 : 3319660713
Total Pages : 172 pages
Book Rating : 4.3/5 (196 download)
Download or read book Molecular Symmetry, Super-Rotation, and Semiclassical Motion written by Hanno Schmiedt and published by Springer. This book was released on 2017-08-31 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a range of fundamentally new approaches to solving problems involving traditional molecular models. Fundamental molecular symmetry is shown to open new avenues for describing molecular dynamics beyond standard perturbation techniques. Traditional concepts used to describe molecular dynamics are based on a few fundamental assumptions, the ball-and-stick picture of molecular structure and the respective perturbative treatment of different kinds of couplings between otherwise separate motions. The book points out the conceptual limits of these models and, by focusing on the most essential idea of theoretical physics, namely symmetry, shows how to overcome those limits by introducing fundamentally new concepts. The book begins with an introduction to molecular symmetry in general, followed by a discussion of nuclear spin symmetry. Here, a new correlation between identical particle exchange and spin angular momentum symmetry of nuclei is exhibited. The central part of the book is the discussion of extremely floppy molecules, which are not describable in the framework of traditional theories. The book introduces a fundamentally new approach to describing the molecular dynamics of these molecules - the super-rotor model, which is based on a five-dimensional symmetry that has never been observed in molecules before. By applying the super-rotor theory to the prototype of floppy molecules, protonated methane, this model can consistently predict the symmetry and energy of low-energy states, which were characterized experimentally only a few years ago. The theoretical predictions agree with the experimental results, which makes the prospect of further developing the super-rotor theory and applying it to other molecules a promising one. In the final section, the book also covers the topic of ultrafast rotations, where usual quantum calculations reach their natural limits. A semi-classical method for determining rotational energies, developed in the early 1990s, is shown to be attachable to quantum calculations of the vibrational states. This new combined method is suitable for efficiently calculating ro-vibrational energies, even for molecular states with large angular momentum.
Author : Christian Lubich
Publisher : European Mathematical Society
ISBN 13 : 9783037190678
Total Pages : 164 pages
Book Rating : 4.1/5 (96 download)
Download or read book From Quantum to Classical Molecular Dynamics written by Christian Lubich and published by European Mathematical Society. This book was released on 2008 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.
Author : Stephanie Y. Y. Wong
Publisher :
ISBN 13 :
Total Pages : 118 pages
Book Rating : 4.:/5 (959 download)
Download or read book Ab Initio Semiclassical Initial Value Representation written by Stephanie Y. Y. Wong and published by . This book was released on 2013 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt: Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or, alternatively, the classical trajectory), in a way to elucidate quantum mechanical properties. At the heart of this theory is the semiclassical expression of the quantum mechanical propagator: e^{-iHt/h_bar}. By reexpressing the propagator in semiclassical form (specifically, the Herman-Kluk initial value representation), we are able to use classical trajectories to determine the vibrational energies of molecules. We first develop the software tools for ab initio molecular dynamics in MMTK. In the process of doing so, we have examined the ground and excited state dynamics of the methyl hypochlorite CH3OCl molecule. Vertical excitation energies and transition dipole moments are calculated at the complete active space self-consistent field (CASSCF)/6-31+G(d) level of theory. With these proven tools, the semiclassical initial value representation (SC-IVR) method for the calculation of vibrational state energies is implemented into this framework. This is the main focus of the thesis. A thorough analysis of the vibrational energies for some of the fundamental, overtone and combination modes of H2CO is completed. Then, the time-averaged variant of SC-IVR is implemented on the same molecular system. Through this study, we have discovered many caveats of SC-IVR calculations which we discuss. We have shown that ab initio SC-IVR is a useful method to calculate vibrational energies and that its values approach that of quantum mechanical methods such as vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI).
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.
Author : Harald Friedrich
Publisher :
ISBN 13 : 9783662141519
Total Pages : 356 pages
Book Rating : 4.1/5 (415 download)
Download or read book Classical, Semiclassical and Quantum Dynamics in Atoms written by Harald Friedrich and published by . This book was released on 2014-01-15 with total page 356 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.
