[PDF] Electron Nuclear Dynamics Of Molecular Systems eBook

Author : Volkhard May
Publisher : John Wiley & Sons
Page : 490 pages
File Size : 25,12 MB
Release : 2008-11-20
Category : Science
ISBN : 3527617477

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This second edition is based on the successful concept of the first edition in presenting a unified perspective on molecular charge and energy transfer processes. The authors bridge the regimes of coherent and dissipative dynamics, thus establishing the connection between classic rate theories and modern treatments of ultrafast phenomena. The book serves as an introduction for graduate students and researchers. Among the new topics of this second edition are - semiclassical and quantum-classical hybrid formulations of molecular dynamics - the basics of femtosecond nonlinear spectroscopy - electron transfer through molecular bridges and proteins - multidimensional tunneling in proton transfer reactions - two-exciton states and exciton annihilation in biological and nonbiological chromophore complexes More illustrating examples as well as an enlarged reference list are added. A new chapter gives an introduction into the theory of laser pulse control of molecular transfer processes.

Author : Yuichi Fujimura
Publisher : World Scientific
Page : 195 pages
File Size : 22,47 MB
Release : 2011
Category : Science
ISBN : 9812837221

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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.

Author : Yuichi Fujimura
Publisher : World Scientific
Page : 195 pages
File Size : 22,3 MB
Release : 2011-06-20
Category : Science
ISBN : 9814469165

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In recent years, there has been rapid growth in the research field of real-time observation of nuclear and electronic dynamics in molecules. Its time range extends from femtoseconds to attoseconds. This has been made possible by the development of both laser technology and time-dependent theoretical treatments. Indeed, this research field is arguably the most active one in molecular science, second only to femtosecond chemistry. The outcome of the research is expected to make an important contribution to physics, materials science and biology as well as chemistry.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. It is suitable for researchers who want to make an active contribution to the new research field and for graduate students who are interested in ultra-fast nuclear and electron dynamics in molecular systems.

Author :
Publisher :
Page : 16 pages
File Size : 23,98 MB
Release : 1994
Category :
ISBN :

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The content of an ab-initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schrodinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions and momenta. This approach does not impose the Born-Oppenheimer approximation, does not use potential energy surfaces and takes into account electron-nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion-atom and ion-molecule collisions.

Author : Frank Hagelberg
Publisher : World Scientific
Page : 968 pages
File Size : 10,65 MB
Release : 2013-12-23
Category : Science
ISBN : 1783264535

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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 : Benito Arruñada
Publisher : Springer Science & Business Media
Page : 241 pages
File Size : 31,28 MB
Release : 2012-12-06
Category : Science
ISBN : 1461303672

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The study of nuclear dynamics is now in one of its most interesting phases. The theory is in the process of establishing an increasingly reliable transport description of heavy ion reactions from the initial violent phase dominated by first collisions to the more thermalized later stages of the reaction. This is true for the low-to-medium energy reactions, where the dynamics is formulated in terms of nucleonic, or in general hadronic, degrees of freedom. And it is also becoming a reality in ultrarelativistic heavy-ion reactions, where partonic elementary degrees of freedom have to be used. Experiments are now able to 'utilize the existing accelerators and multiparticle detec tion systems to conduct unprecedented studies of heavy-ion collisions on an event-by-event basis. In addition, the field anticipates the completion of the construction of the Relativistic Heavy Ion Collider and the proposed upgrade of the National Superconducting Cyclotron Laboratory, promising qualitatively new data for the near future. All of these efforts are basically directed to the exploration of the change the nuclear medium provides for the properties and interactions of individual nucleons and, ultimately, the exploration of the nuclear matter phase diagram. The investigation of this phase dia gram, including all of the interesting phase transitions predicted from theoretical grounds, is the focus of most of the theoretical and experimental investigations of nuclear dynamics conducted today.

Author : Piotr Piecuch
Publisher : Springer Science & Business Media
Page : 447 pages
File Size : 32,70 MB
Release : 2009-09-30
Category : Science
ISBN : 9048125960

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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: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. 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.

Author : Piotr Piecuch
Publisher : Springer Science & Business Media
Page : 288 pages
File Size : 25,38 MB
Release : 2009-09-30
Category : Science
ISBN : 9048129850

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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.

Author : Wolfgang Bauer
Publisher : Springer Science & Business Media
Page : 358 pages
File Size : 21,15 MB
Release : 1999-09-30
Category : Science
ISBN : 9780306462801

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th This workshop was the 15 in a series that addresses the subject of the dynamics of nuclear reactions. These workshops are dedicated to the concept that bringing together scientists from diverse areas of nuclear reactions promotes the vibrant exchange of ideas. This workshop hosted presentations from experimentalists and theorists, intermediate energy to ultrarelativistic energies, and final results to recent speculations. Many of these scientists would not normally be exposed to the work done in other subfields. Thus the Winter Workshop on Nuclear Dynamics plays a unique role in information exchange and the stimulation of new ides. The field of nuclear dynamics has a bright future. New accelerators are being planned and completed around the world. New detectors are being constructed. New models and theories are being developed to describe these phenomena. The Winter Workshop on Nuclear Dynamics will continue to promote this lively and compelling field of research. WOLFGANG BAUER AND GARY D. WESTFALL v Previous Workshops The following table contains a list of the dates and locations of the previous Winter Workshops on Nuclear Dynamics as well as the members of the organizing committees. The chairpersons of the conferences are underlined.

Author : Valerio Rizzi
Publisher : Springer
Page : 184 pages
File Size : 16,7 MB
Release : 2018-08-01
Category : Science
ISBN : 3319962809

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This book develops a methodology for the real-time coupled quantum dynamics of electrons and phonons in nanostructures, both isolated structures and those open to an environment. It then applies this technique to both fundamental and practical problems that are relevant, in particular, to nanodevice physics, laser–matter interaction, and radiation damage in living tissue. The interaction between electrons and atomic vibrations (phonons) is an example of how a process at the heart of quantum dynamics can impact our everyday lives. This is e.g. how electrical current generates heat, making your toaster work. It is also a key process behind many crucial problems down to the atomic and molecular scale, such as the functionality of nanoscale electronic devices, the relaxation of photo-excited systems, the energetics of systems under irradiation, and thermoelectric effects. Electron–phonon interactions represent a difficult many-body problem. Fairly standard techniques are available for tackling cases in which one of the two subsystems can be treated as a steady-state bath for the other, but determining the simultaneous coupled dynamics of the two poses a real challenge. This book tackles precisely this problem.