[PDF] Electron Nuclear Dynamics Of Molecular Systems eBook

Author : Yuichi Fujimura
Publisher : World Scientific
Page : 195 pages
File Size : 15,89 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 : Yuichi Fujimura
Publisher : World Scientific
Page : 195 pages
File Size : 20,57 MB
Release : 2011
Category : Science
ISBN : 981283723X

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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 : 13,53 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 : Volkhard May
Publisher : John Wiley & Sons
Page : 600 pages
File Size : 13,37 MB
Release : 2011-04-27
Category : Science
ISBN : 3527633812

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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.

Author : Frank Hagelberg
Publisher : World Scientific
Page : 968 pages
File Size : 48,41 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 : Michael Baer
Publisher : John Wiley & Sons
Page : 824 pages
File Size : 34,12 MB
Release : 2003-04-14
Category : Science
ISBN : 0471461512

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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.

Author : Ramaswamy H. Sarma
Publisher : Elsevier
Page : 489 pages
File Size : 28,6 MB
Release : 2013-10-22
Category : Science
ISBN : 1483159183

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Stereodynamics of Molecular Systems covers the proceedings of a symposium held at the State University of New York at Albany, on 23-24 April 1979. The book focuses on the stereodynamics of molecules and ions and nucleic acid structure. The contributions tackle spectroscopy, crystallography, perturbations, and electron-transfer reactions. The selection first offers information on nuclear magnetic resonance spectroscopy chemical shifts, coupling constants, and molecular geometry, including chemical shifts, bond coupling constants, and constitutional features of nucleic acids. The book then takes a look at nuclear magnetic resonance spectroscopy stereodynamics of small molecules; nuclear magnetic resonance spectroscopy solution dynamics of polymer chains; and single crystal crystallography. The publication evaluates the steric effects on electron-transfer reactions of sulfonamides; effects of isotopic perturbation on NMR spectra; and conformational mobility of the backbone of cyclic tripeptides. The book also discusses accessible surface areas of nucleic acids and their relation to folding, conformational transition, and protein recognition. Topics include polarity of exposed atoms, surface of DNA double helices, transfer RNA, and calculation of “static“ accessible surface area. The selection is a dependable reference for readers interested in the stereodynamics of molecules and ions and nucleic acid structure.

Author : Jorge Kohanoff
Publisher : CRC Press
Page : 263 pages
File Size : 23,17 MB
Release : 2024-02-16
Category : Science
ISBN : 1003846262

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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

Author : Michael Baer
Publisher : Wiley-Interscience
Page : 824 pages
File Size : 22,46 MB
Release : 2002-08-22
Category : Science
ISBN : 9780471438175

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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.

Author : Kazuo Takatsuka
Publisher : World Scientific
Page : 446 pages
File Size : 42,11 MB
Release : 2014-12-09
Category : Science
ISBN : 9814619663

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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.