Download or read book Electronic and Nuclear Dynamics in Molecular Systems written by Yuichi Fujimura and published by World Scientific. This book was released on 2011 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this monograph, the fundamental theories and methods, as well as experimental methods and results, of real-time observation of both nuclear and electronic motions in molecular systems are described.
Download or read book Electronic and Nuclear Dynamics in Molecular Systems written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2023-08-28 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.
Download or read book Electron Dynamics in Molecular Interactions written by Frank Hagelberg and published by . This book was released on 2014 with total page 925 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume aims at a comprehensive introduction into the theory of nonadiabatic molecular processes an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. This very active and current field of research deals with molecular interactions involving transitions between electronic states, which occur typically in cases of reactive scattering between molecules, photoexcitation or strong vibronic and rotational coupling between electronic and nuclear degrees of freedom. The main objective of Electron Dynamics in Molecular Interactions is to provide a synoptic presentation of some very recent theoretical efforts and to contrast them with the more traditional models of nonadiabatic molecular processes. In these presented models derived from their quantum dynamical fundaments, their interrelations are discussed, and their characteristic applications to concrete chemical systems are also 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. There is a need for a systematic comparative treatise as nonadiabatic theories, which are of considerably higher complexity than the more traditional adiabatic approaches, 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.
Download or read book Chemical Theory beyond the Born Oppenheimer Paradigm written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry. In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei. The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet. Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on. Contents:The Aim of This Book: Where are We?Basic Framework of Theoretical ChemistryNuclear Dynamics on Adiabatic Electronic Potential Energy SurfacesBreakdown of the Born–Oppenheimer Approximation: Classic Theories of Nonadiabatic Transitions and Ideas BehindDirect Observation of the Wavepacket Bifurcation Due to Nonadiabatic TransitionsNonadiabatic Electron Wavepacket Dynamics in Path-branching RepresentationDynamical Electron Theory for Chemical ReactionsMolecular Electron Dynamics in Laser Fields Readership: Graduate students, professional scientists in theoretical chemistry, quantum chemistry, chemical dynamics, nonadiabatic transition, molecular physics, electron dynamics, and experimentalists in laser chemistry (including ultrafast chemical dynamics), photochemistry, laser control of chemical reactions, and scientists working in physical chemistry and chemical physics in general. Key Features:Presents a new framework of theory for ultrafast chemical reactions based on the nonadiabatic electron wavepacket dynamicsOffers a very powerful yet futuristic methodology to handle the attosecond electron-wavepacket quantum dynamics associated with non-Born-Oppenheimer nuclear pathsDescribes the original and powerful practices to cope with actual molecular systems that have been attained through authors' long-standing studiesKeywords:Electron Dynamics;Laser Chemistry;Nonadiabatic Transitions;Quantum Wave Packet;Ultrafast Chemical Dynamics;Attosecond Dynamics;Control Of Chemical Reactions;Photodynamics;Avoided Crossing;Conical Intersection;Pump-Probe;Photoelectron Spectroscopy;Excited State Chemistry;Semiclassical Theory
Download or read book Electronic and nuclear quantum dynamics of molecules in intense laser fields written by Yuichi Fujimura and published by Frontiers Media SA. This book was released on 2023-04-28 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure and Dynamics of Molecular Systems written by R. Daudel and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; ii) molecular relaxation and motion; iii) charge, spin and momentum distributions in molecular solids; iv) collective phenomena in condensed matter. The first volume deals f)1ostly with the first two topics, the second volume mostly with the last two. Each volume consists of about fifteen self contained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first four papers of the present volume deal with theoretical aspects of structure and reactivity problems, with particular attention being paid to topology considerations, which have joined symmetry con siderations as an important tool in approaching chemistry problems. The treatment of nuclear probability density distributions is performed on a model basis for a simple system, even though it has come to the attention of theoreticians through experimental results for complex systems.
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by Wiley-VCH. This book was released on 2000-02-22 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing a unified description of different transfer phenomena in molecular systems, this volume serves as an introduction for graduate students and researchers. The authors manage to bridge the regimes of coherent and dissipative dynamics and thus establish the connection between classic rate theories and modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted. The applications range from vibrational energy flow in large polyatomics, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates.
Download or read book Nuclear Dynamics in the Nucleonic Regime written by D Durand and published by CRC Press. This book was released on 2000-11-21 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last decade one of the most active areas of research in nuclear physics has been the study of systems of nucleons in various dynamical situations. Heavy-ion collisions at beam energies in the range 30-150 MeV per nucleon, where subnucleaonic degrees of freedom can be considered as frozen, allow such systems to be studied in detail. Nuclear
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.
Download or read book Guidebook to Real Time Electron Dynamics written by Jorge Kohanoff and published by CRC Press. This book was released on 2024-02-16 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical book presents an overview of the various approaches developed to understand the dynamics of electronic systems in physics and chemistry. It also illustrates typical application examples, namely atoms, molecules, and clusters such as nano objects. For each system, the book reviews its key features and concepts and also provides a wider perspective on other physical systems such as atomic nuclei and quantum dots. There exist a large number of theories adapted to specific physical situations (both in space and time), but there is not yet a common theory for all possible dynamical scenarios. This book provides a general perspective on the topic, supplying the reader with a guidebook to navigate the wide spectrum of approaches. It provides an overview of available theories to address various problems in the irradiation of finite systems, discussing the possibilities and limitations of the available theories to help readers understand the applicability of a given theory or set of theories to address a given physical problem or chemical situation. It is an ideal guide for graduate students and researchers in physics and chemistry. Key Features: • Presents a critical survey of available theoretical tools to help readers choose the appropriate method or approach for any given physical situations • Accessible, with an emphasis on avoiding details of formal and technical difficulties • Provides a guided tour based on typical examples starting from the actual physical situation down to actual tools to be used to describe it Jorge José Kohanoff is a Professor of Computational Chemical Physics at Queen’s University Belfast, Ireland. Paul-Gerhard Reinhard is a Professor at the Institute for Theoretical Physics at the University of Erlangen-Nuremberg, Germany. Lorenzo Stella is Senior Lecturer in the Centre for Laser-Matter Interactions (CLMI) at the Queen’s University Belfast, United Kingdom. Eric Suraud is a Distinguished Professor at Paul Sabatier University, France.
Download or read book Advances in the Theory of Atomic and Molecular Systems written by Piotr Piecuch and published by Springer Science & Business Media. This book was released on 2009-09-30 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
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
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.
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2010-01-29 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.
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.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 866 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.
