Quantum Mechanical And Semiclassical Approach To Molecular Dynamics

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The Semiclassical Way to Dynamics and Spectroscopy

Author : Eric J. Heller
Publisher : Princeton University Press
ISBN 13 : 1400890292
Total Pages : 473 pages
Book Rating : 4.4/5 (8 download)

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Book Synopsis The Semiclassical Way to Dynamics and Spectroscopy by : Eric J. Heller

Download or read book The Semiclassical Way to Dynamics and Spectroscopy written by Eric J. Heller and published by Princeton University Press. This book was released on 2018-06-05 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate-level text that examines the semiclassical approach to quantum mechanics Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics. A comprehensive approach for using classical mechanics to do quantum mechanics More than two hundred figures to assist intuition Emphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopy Chapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics

Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

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.

Physical Biology

Author : Ahmed H. Zewail
Publisher : World Scientific
ISBN 13 : 1848162006
Total Pages : 582 pages
Book Rating : 4.8/5 (481 download)

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Book Synopsis Physical Biology by : Ahmed H. Zewail

Download or read book Physical Biology written by Ahmed H. Zewail and published by World Scientific. This book was released on 2008 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: Addresses significant problems in physical biology and adjacent disciplines. This volume provides a perspective on the methods and concepts at the heart of chemical and biological behavior, covering the topics of visualization; theory and computation for complexity; and macromolecular function, protein folding, and protein misfolding

Molecular Quantum Dynamics

Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

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.

Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping

Author : Hai-Lung Dai
Publisher : World Scientific
ISBN 13 : 9789810221119
Total Pages : 1148 pages
Book Rating : 4.2/5 (211 download)

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Book Synopsis Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping by : Hai-Lung Dai

Download or read book Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping written by Hai-Lung Dai and published by World Scientific. This book was released on 1995 with total page 1148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.

Classical and Quantum Molecular Dynamics in NMR Spectra

Author : Sławomir Szymański
Publisher : Springer
ISBN 13 : 3319907816
Total Pages : 406 pages
Book Rating : 4.3/5 (199 download)

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Book Synopsis Classical and Quantum Molecular Dynamics in NMR Spectra by : Sławomir Szymański

Download or read book Classical and Quantum Molecular Dynamics in NMR Spectra written by Sławomir Szymański and published by Springer. This book was released on 2018-05-24 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Vibrational Dynamics Of Molecules

Author : Joel M Bowman
Publisher : World Scientific
ISBN 13 : 9811237921
Total Pages : 603 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Vibrational Dynamics Of Molecules by : Joel M Bowman

Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.

Molecular Dynamics Simulation

Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)

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Book Synopsis Molecular Dynamics Simulation by : Giovanni Ciccotti

Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy

Molecular Spectroscopy and Quantum Dynamics

Author : Roberto Marquardt
Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Spectroscopy and Quantum Dynamics by : Roberto Marquardt

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

Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417724
Total Pages : 688 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

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 2020-11-10 with total page 688 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.

Vibration-rotational Spectroscopy and Molecular Dynamics

Author : Du?an Papou?ek
Publisher : World Scientific
ISBN 13 : 9789810216351
Total Pages : 578 pages
Book Rating : 4.2/5 (163 download)

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Book Synopsis Vibration-rotational Spectroscopy and Molecular Dynamics by : Du?an Papou?ek

Download or read book Vibration-rotational Spectroscopy and Molecular Dynamics written by Du?an Papou?ek and published by World Scientific. This book was released on 1997 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.

Molecular Symmetry, Super-Rotation, and Semiclassical Motion

Author : Hanno Schmiedt
Publisher : Springer
ISBN 13 : 3319660713
Total Pages : 172 pages
Book Rating : 4.3/5 (196 download)

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Book Synopsis Molecular Symmetry, Super-Rotation, and Semiclassical Motion by : Hanno Schmiedt

Download or read book Molecular Symmetry, Super-Rotation, and Semiclassical Motion written by Hanno Schmiedt and published by Springer. This book was released on 2017-08-31 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a range of fundamentally new approaches to solving problems involving traditional molecular models. Fundamental molecular symmetry is shown to open new avenues for describing molecular dynamics beyond standard perturbation techniques. Traditional concepts used to describe molecular dynamics are based on a few fundamental assumptions, the ball-and-stick picture of molecular structure and the respective perturbative treatment of different kinds of couplings between otherwise separate motions. The book points out the conceptual limits of these models and, by focusing on the most essential idea of theoretical physics, namely symmetry, shows how to overcome those limits by introducing fundamentally new concepts. The book begins with an introduction to molecular symmetry in general, followed by a discussion of nuclear spin symmetry. Here, a new correlation between identical particle exchange and spin angular momentum symmetry of nuclei is exhibited. The central part of the book is the discussion of extremely floppy molecules, which are not describable in the framework of traditional theories. The book introduces a fundamentally new approach to describing the molecular dynamics of these molecules - the super-rotor model, which is based on a five-dimensional symmetry that has never been observed in molecules before. By applying the super-rotor theory to the prototype of floppy molecules, protonated methane, this model can consistently predict the symmetry and energy of low-energy states, which were characterized experimentally only a few years ago. The theoretical predictions agree with the experimental results, which makes the prospect of further developing the super-rotor theory and applying it to other molecules a promising one. In the final section, the book also covers the topic of ultrafast rotations, where usual quantum calculations reach their natural limits. A semi-classical method for determining rotational energies, developed in the early 1990s, is shown to be attachable to quantum calculations of the vibrational states. This new combined method is suitable for efficiently calculating ro-vibrational energies, even for molecular states with large angular momentum.

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 892 pages
Book Rating : 4.:/5 (31 download)

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Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Modern Electronic Structure Theory

Author : David Yarkony
Publisher : World Scientific
ISBN 13 : 9789810229870
Total Pages : 772 pages
Book Rating : 4.2/5 (298 download)

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Book Synopsis Modern Electronic Structure Theory by : David Yarkony

Download or read book Modern Electronic Structure Theory written by David Yarkony and published by World Scientific. This book was released on 1995 with total page 772 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Introduction To Nonadiabatic Dynamics

Author : Hiroki Nakamura
Publisher : World Scientific
ISBN 13 : 9811203431
Total Pages : 394 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Introduction To Nonadiabatic Dynamics by : Hiroki Nakamura

Download or read book Introduction To Nonadiabatic Dynamics written by Hiroki Nakamura and published by World Scientific. This book was released on 2019-09-26 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.

Modern Electronic Structure Theory (In 2 Parts) - Part 1

Author : David R Yarkony
Publisher : World Scientific
ISBN 13 : 9814504440
Total Pages : 766 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Modern Electronic Structure Theory (In 2 Parts) - Part 1 by : David R Yarkony

Download or read book Modern Electronic Structure Theory (In 2 Parts) - Part 1 written by David R Yarkony and published by World Scientific. This book was released on 1995-09-28 with total page 766 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Electron Dynamics In Molecular Interactions: Principles And Applications

Author : Frank Hagelberg
Publisher : World Scientific
ISBN 13 : 1783264535
Total Pages : 968 pages
Book Rating : 4.7/5 (832 download)

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Book Synopsis Electron Dynamics In Molecular Interactions: Principles And Applications by : Frank Hagelberg

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.