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.
Download or read book Electron Molecule Interactions and Their Applications written by L Christophorou and published by Elsevier. This book was released on 2012-12-02 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron-Molecule Interactions and Their Applications, Volume 1 presents a comprehensive account of electron-molecule interactions in high- and ultra-high-pressure gases and liquids. Topics covered include elastic scattering of electrons by molecules; excitation, ionization, and dissociation of molecules by electron impact; electron-molecule resonances; and electron attachment and detachment processes. This volume is comprised of seven chapters and begins with a discussion on non-resonant elastic scattering and rotational excitation of molecules by electrons, followed by a review of non-resonant vibrational and electronic excitation. The reader is then introduced to resonance effects in electron scattering; electron-induced ionization and dissociation of molecules; and electron-molecule resonances. The ionization mechanisms and types of ions produced are highlighted, along with differential ionization cross sections. The final two chapters focus on electron attachment and detachment processes, paying particular attention to modes of electron capture by molecules such as via negative-ion resonant states. The collisional dynamics for a few selected atomic reactants are also described. Physicists will find this book extremely helpful.
Download or read book Molecular Interactions written by David A. Micha and published by John Wiley & Sons. This book was released on 2020-01-02 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: A modern, comprehensive text and reference describing intermolecular forces, this book begins with coverage of the concepts and methods for simpler systems, then moves on to more advanced subjects for complex systems – emphasizing concepts and methods used in calculations with realistic models and compared with empirical data. Contains applications to many physical systems and worked examples Proceeds from introductory material to advanced modern treatments Has relevance for new materials, biological phenomena, and energy and fuels production
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 Electron molecule Interactions and Their Applications written by Loucas G. Christophorou and published by . This book was released on 1984 with total page 699 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Materials with Specific Interactions Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Download or read book Molecular Interactions written by H. Ratajczak and published by John Wiley & Sons. This book was released on 1980 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electron Molecule Interactions and Their Applications written by L. G. Christophorou and published by Academic Press. This book was released on 2013-10-22 with total page 695 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron-Molecule Interactions and Their Applications, Volume 2 provides a balanced and comprehensive account of electron-molecule interactions in dilute and dense gases and liquid media. This book consists of six chapters. Chapter 1 deals with electron transfer reactions, while Chapter 2 discusses electron-molecular positive-ion recombination. The electron motion in high-pressure gases and electron-molecule interactions from single- to multiple-collision conditions is deliberated in Chapter 3. In Chapter 4, knowledge on electron-molecule interactions in gases is linked to that on similar processes in the liquid state. Selected examples on the translation of the results of basic research on electron-molecule interactions to application are reviewed in Chapter 5. The last chapter covers the electron affinity of molecules, atoms, and radicals. This volume is a good reference for students and researchers conducting work on the intricate ways electrons and molecules interact in their encounters.
Download or read book Many electron Dynamics in Molecules by Means of Time dependent Configuration Interaction Methods written by Pascal Krause and published by . This book was released on 2007 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
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 Molecular Modeling written by Hans-Dieter Höltje and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Download or read book Electrons in Molecules written by Jean-Pierre Launay and published by Oxford University Press. This book was released on 2018 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics.
Download or read book Advances in Atomic Molecular and Optical Physics written by and published by Elsevier. This book was released on 2000-10-11 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series, established in 1965, is concerned with recent developments in the general area of atomic, molecular, and optical physics. The field is in a state of rapid growth, as new experimental and theoretical techniques are used on many old and new problems. Topics covered also include related applied areas, such asatmospheric science, astrophysics, surface physics, and laser physics. Articles are written by distinguished experts who are active in their research fields. The articles contain both relevant review material as well as detailed descriptions of important recent developments.
Download or read book Towards Efficient and Accurate Description of Many electron Problems written by Feizhi Ding and published by . This book was released on 2015 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an {ab initio} non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear motion. All these developments and applications will open up new computational and theoretical tools to be applied to the development and understanding of chemical reactions, nonlinear optics, electromagnetism, and spintronics. Lastly, we present a new algorithm for large-scale MCSCF calculations that can utilize massively parallel machines while still maintaining optimal performance for each single processor. This will great improve the efficiency in the MCSCF calculations for studying chemical dissociation and high-accuracy quantum-mechanical simulations.
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 2011-04-27 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
Download or read book Molecular Interactions and Electronic Spectra written by Noboru Mataga and published by . This book was released on 1970 with total page 526 pages. Available in PDF, EPUB and Kindle. Book excerpt:
