Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions

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Publisher : World Scientific
ISBN 13 : 9814619663
Total Pages : 446 pages
Book Rating : 4.8/5 (146 download)

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Book Synopsis Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions by : Kazuo Takatsuka

Download or read book Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

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Publisher : CRC Press
ISBN 13 : 1351170945
Total Pages : 635 pages
Book Rating : 4.3/5 (511 download)

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Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty

Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 635 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Attosecond Molecular Dynamics

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Publisher : Royal Society of Chemistry
ISBN 13 : 1788015134
Total Pages : 512 pages
Book Rating : 4.7/5 (88 download)

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Book Synopsis Attosecond Molecular Dynamics by : Marc J J Vrakking

Download or read book Attosecond Molecular Dynamics written by Marc J J Vrakking and published by Royal Society of Chemistry. This book was released on 2018-08-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.

Springer Handbook of Atomic, Molecular, and Optical Physics

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Publisher : Springer Nature
ISBN 13 : 3030738930
Total Pages : 1436 pages
Book Rating : 4.0/5 (37 download)

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Book Synopsis Springer Handbook of Atomic, Molecular, and Optical Physics by : Gordon W. F. Drake

Download or read book Springer Handbook of Atomic, Molecular, and Optical Physics written by Gordon W. F. Drake and published by Springer Nature. This book was released on 2023-02-09 with total page 1436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprises a comprehensive reference source that unifies the entire fields of atomic molecular and optical (AMO) physics, assembling the principal ideas, techniques and results of the field. 92 chapters written by about 120 authors present the principal ideas, techniques and results of the field, together with a guide to the primary research literature (carefully edited to ensure a uniform coverage and style, with extensive cross-references). Along with a summary of key ideas, techniques, and results, many chapters offer diagrams of apparatus, graphs, and tables of data. From atomic spectroscopy to applications in comets, one finds contributions from over 100 authors, all leaders in their respective disciplines. Substantially updated and expanded since the original 1996 edition, it now contains several entirely new chapters covering current areas of great research interest that barely existed in 1996, such as Bose-Einstein condensation, quantum information, and cosmological variations of the fundamental constants. A fully-searchable CD- ROM version of the contents accompanies the handbook.

Nonadiabatic Transition

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Publisher : World Scientific
ISBN 13 : 9814329789
Total Pages : 515 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura

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.

Conical Intersections

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Publisher : World Scientific
ISBN 13 : 9814313440
Total Pages : 769 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Conical Intersections by : Wolfgang Domcke

Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2011 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.

Conical Intersections

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Publisher : World Scientific
ISBN 13 : 9812386726
Total Pages : 857 pages
Book Rating : 4.8/5 (123 download)

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Book Synopsis Conical Intersections by : Wolfgang Domcke

Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2004 with total page 857 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.

Ab Initio Molecular Dynamics

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Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Beyond Born-Oppenheimer

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Publisher : John Wiley & Sons
ISBN 13 : 0471780073
Total Pages : 254 pages
Book Rating : 4.4/5 (717 download)

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Book Synopsis Beyond Born-Oppenheimer by : Michael Baer

Download or read book Beyond Born-Oppenheimer written by Michael Baer and published by John Wiley & Sons. This book was released on 2006-03-31 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS. The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach--diabatization--for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules. Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics. The first book of its king Beyond Born-Oppenheimer: * Presents a detailed mathematical framework to treat electronic NACTs and their conical intersections * Describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks * Introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures * Discusses various approximations for treating a large system of diabatic Schrödinger equations * Presents numerous exercises with solutions to further clarify the material being discussed Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.

Molecular Quantum Dynamics

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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.

The Role of Degenerate States in Chemistry, Volume 124

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Publisher : John Wiley & Sons
ISBN 13 : 0471461512
Total Pages : 824 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis The Role of Degenerate States in Chemistry, Volume 124 by : Michael Baer

Download or read book The Role of Degenerate States in Chemistry, Volume 124 written by Michael Baer and published by John Wiley & Sons. This book was released on 2003-04-14 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemical Kinetics

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Publisher : Elsevier
ISBN 13 : 0080469345
Total Pages : 563 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Chemical Kinetics by : Luis Arnaut

Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.* Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations* Of special interest to Industrial Chemistry and Biochemistry

Handbook of Materials Modeling

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Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Molecular Spectroscopy and Quantum Dynamics

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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

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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.

Atomic-Scale Modelling of Electrochemical Systems

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Publisher : John Wiley & Sons
ISBN 13 : 1119605636
Total Pages : 372 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander

Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

J. Robert Oppenheimer

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Publisher : Oxford University Press
ISBN 13 : 0195327128
Total Pages : 396 pages
Book Rating : 4.1/5 (953 download)

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Book Synopsis J. Robert Oppenheimer by : Abraham Pais

Download or read book J. Robert Oppenheimer written by Abraham Pais and published by Oxford University Press. This book was released on 2006 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: The award-winning biographer of Albert Einstein now offers an illuminating portrait of another eminent colleague, J. Robert Oppenheimer, one of the most charismatic and enigmatic figures of modern physics. 40 illustrations.