Time Dependent Quantum Molecular Dynamics

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Time Dependent Quantum Molecular Dynamics

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Author : J. Broeckhove
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21

Time Dependent Quantum Molecular Dynamics written by J. Broeckhove and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Science categories.

From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matter was covered including time resolved laser chemistry, intramolecular dynamics, photodissociation dynamics, reactive and inelastic collisions as well as new time dependent methodologies. This diversity in applications is reflected in the contributions included in this volume .

Theory And Application Of Quantum Molecular Dynamics

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Author : John Z. H. Zhang
language : en
Publisher: World Scientific
Release Date : 1999

Theory And Application Of Quantum Molecular Dynamics written by John Z. H. Zhang and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Science categories.

This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.

Time Dependent Quantum Molecular Dynamics

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Author : Gregory A. Voth
language : en
Publisher:
Release Date : 1999

Time Dependent Quantum Molecular Dynamics written by Gregory A. Voth and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Molecular dynamics categories.

From Quantum To Classical Molecular Dynamics

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Author : Christian Lubich
language : en
Publisher: European Mathematical Society
Release Date : 2008

From Quantum To Classical Molecular Dynamics written by Christian Lubich and has been published by European Mathematical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Mathematics categories.

Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.

Classical And Quantum Molecular Dynamics In Nmr Spectra

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Author : Sławomir Szymański
language : en
Publisher: Springer
Release Date : 2018-05-24

Classical And Quantum Molecular Dynamics In Nmr Spectra written by Sławomir Szymański and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-24 with Science categories.

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.

Molecular Quantum Dynamics

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Author : Fabien Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-04-09

Molecular Quantum Dynamics written by Fabien Gatti and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-04-09 with Science categories.

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.

Time Dependant Quantum Molecular Dynamics

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Author : Jan Broeckhove
language : en
Publisher:
Release Date : 1992

Time Dependant Quantum Molecular Dynamics written by Jan Broeckhove and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992 with Molecular dynamics categories.

Electron Dynamics In Molecular Interactions Principles And Applications

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Author : Frank Hagelberg
language : en
Publisher: World Scientific
Release Date : 2013-12-23

Electron Dynamics In Molecular Interactions Principles And Applications written by Frank Hagelberg and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-12-23 with Science categories.

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.

Quantum Chemistry And Dynamics Of Excited States

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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-01

Quantum Chemistry And Dynamics Of Excited States written by Leticia González and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-01 with Science categories.

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.

The Journal Of Physical Chemistry A Time Dependent Quantum Molecular Dynamics Workshop Brian Head Utah March 13 17 1999 Volume 103 Number 47

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Author :
language : en
Publisher:
Release Date : 1999

The Journal Of Physical Chemistry A Time Dependent Quantum Molecular Dynamics Workshop Brian Head Utah March 13 17 1999 Volume 103 Number 47 written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.

The proceedings of the workshop on Time Dependent Quantum Molecular Dynamics is presented.