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Author : Andrew Richard Walton
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (62 download)
Download or read book Semiclassical Initial Value Methods for Dynamics written by Andrew Richard Walton and published by . This book was released on 1995 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Max Buchholz
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (11 download)
Download or read book Semiclassical Initial Value Representation for Complex Dynamics written by Max Buchholz and published by . This book was released on 2017 with total page 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 :
Publisher :
ISBN 13 :
Total Pages : 11 pages
Book Rating : 4.:/5 (727 download)
Download or read book Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods written by and published by . This book was released on 2008 with total page 11 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the late 1970's Meyer and Miller (MM) [J. Chem. Phys. 70, 3214 (1979)] presented a classical Hamiltonian corresponding to a finite set of electronic states of a molecular system (i.e., the various potential energy surfaces and their couplings), so that classical trajectory simulations could be carried out treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamical framework (i.e., by classical mechanics), thereby describing non-adiabatic dynamics in a more unified manner. Much later Stock and Thoss (ST) [Phys. Rev. Lett. 78, 578 (1997)] showed that the MM model is actually not a 'model', but rather a 'representation' of the nuclear-electronic system; i.e., were the MMST nuclear-electronic Hamiltonian taken as a Hamiltonian operator and used in the Schroedinger equation, the exact (quantum) nuclear-electronic dynamics would be obtained. In recent years various initial value representations (IVRs) of semiclassical (SC) theory have been used with the MMST Hamiltonian to describe electronically non-adiabatic processes. Of special interest is the fact that though the classical trajectories generated by the MMST Hamiltonian (and which are the 'input' for an SC-IVR treatment) are 'Ehrenfest trajectories', when they are used within the SC-IVR framework the nuclear motion emerges from regions of non-adiabaticity on one potential energy surface (PES) or another, and not on an average PES as in the traditional Ehrenfest model. Examples are presented to illustrate and (hopefully) illuminate this behavior.
Author : Joel M Bowman
Publisher : World Scientific
ISBN 13 : 9811237921
Total Pages : 603 pages
Book Rating : 4.8/5 (112 download)
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
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 : Ahmed H. Zewail
Publisher : Imperial College Press
ISBN 13 : 1848162014
Total Pages : 582 pages
Book Rating : 4.8/5 (481 download)
Download or read book Physical Biology written by Ahmed H. Zewail and published by Imperial College Press. This book was released on 2008 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an avant-garde book edited by Nobel Laureate Ahmed Zewail with contributions from eminent scientists including four Nobel prize winners. The perspectives of these world leaders in physics, chemistry, and biology define potential new frontiers at the interface of disciplines and including physical, systems, and synthetic biology.This book brings about the confluence of concepts and tools, and that of different disciplines, to address significant problems of our time: visualization; theory and computation for complexity; macromolecular function, protein folding and misfolding; and systems integration from cells to consciousness. The scope of tools is wide-ranging, spanning imaging, crystallography, microfluidics, single-molecule spectroscopy, and synthetic probe targeting. Concepts such as dynamic self-assembly, molecular recognition, non-canonical amino acids, and others are covered in various chapters as they are cornerstones in building the trilogy description of behavior-structure, dynamics, and function.The volume is uniquely structured to provide overviews with historical perspectives on the evolution of ideas and on the future of physical biology and biological complexity, from atoms to medicine.
Author : Nakamura Hiroki
Publisher : World Scientific
ISBN 13 : 9811203431
Total Pages : 396 pages
Book Rating : 4.8/5 (112 download)
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.
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 : Wolfgang Domcke
Publisher : World Scientific
ISBN 13 : 9814483753
Total Pages : 857 pages
Book Rating : 4.8/5 (144 download)
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)
Author : Osvaldo Gervasi
Publisher : Springer Science & Business Media
ISBN 13 : 3642024572
Total Pages : 980 pages
Book Rating : 4.6/5 (42 download)
Download or read book Computational Science and Its Applications – ICCSA 2009 written by Osvaldo Gervasi and published by Springer Science & Business Media. This book was released on 2009-07-09 with total page 980 pages. Available in PDF, EPUB and Kindle. Book excerpt: The two-volume set LNCS 5592 and 5593 constitutes the refereed proceedings of the International Conference on Computational Science and Its Applications, ICCSA 2009, held in Seoul, Korea, in June/July, 2009. The two volumes contain papers presenting a wealth of original research results in the field of computational science, from foundational issues in computer science and mathematics to advanced applications in virtually all sciences making use of computational techniques. The topics of the fully refereed papers are structured according to the five major conference themes: computational methods, algorithms and scientific applications, high performance technical computing and networks, advanced and emerging applications, as well as information systems and information technologies. Moreover, submissions from more than 20 workshops and technical sessions contribute to this publication.These cover topics such as geographical analysis, urban modeling, spatial statistics, wireless and ad hoc networking, logical, scientific and computational aspects of pulse phenomena in transitions, high-performance computing and information visualization, sensor network and its applications, molecular simulations structures and processes, collective evolutionary systems, software engineering processes and applications, molecular simulations structures and processes, internet communication security, security and privacy in pervasive computing environments, and mobile communications.
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 : 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:
Author : John H. Moore
Publisher : CRC Press
ISBN 13 : 1003803296
Total Pages : 1161 pages
Book Rating : 4.0/5 (38 download)
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 1161 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Author : Roberto Marquardt
Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)
Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Author : John H. Moore
Publisher : Taylor & Francis
ISBN 13 : 9780750307987
Total Pages : 1178 pages
Book Rating : 4.3/5 (79 download)
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry: Fundamentals written by John H. Moore and published by Taylor & Francis. This book was released on 2001 with total page 1178 pages. Available in PDF, EPUB and Kindle. Book excerpt:
