January 27, 2021

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Molecular Spectroscopy and Quantum Dynamics

Molecular Spectroscopy and Quantum Dynamics
Author : Roberto Marquardt,Martin Quack
Publisher : Elsevier
Release Date : 2020-09-30
Category : Science
Total pages :374
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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 dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a conversation on the importance of these phenomena for the understanding of chemical reaction kinetics and the variation of molecular structure

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author : Fabien Gatti
Publisher : Springer Science & Business Media
Release Date : 2014-04-09
Category : Science
Total pages :273
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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 Excitation Dynamics and Relaxation

Molecular Excitation Dynamics and Relaxation
Author : Leonas Valkunas,Darius Abramavicius,Tomás Mancal
Publisher : John Wiley & Sons
Release Date : 2013-10-04
Category : Science
Total pages :470
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This work brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire fi eld rather than just single aspects. Written by experienced authors and recognized authorities in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will all fi nd this a must-have for their research. Also suitable as supplementary reading in graduate level courses.

Molecular Spectroscopy, 2 Volume Set

Molecular Spectroscopy, 2 Volume Set
Author : Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Publisher : John Wiley & Sons
Release Date : 2019-09-03
Category : Technology & Engineering
Total pages :640
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Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

The Semiclassical Way to Dynamics and Spectroscopy

The Semiclassical Way to Dynamics and Spectroscopy
Author : Eric J. Heller
Publisher : Princeton University Press
Release Date : 2018-06-05
Category : Science
Total pages :472
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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

Molecular Quantum Mechanics

Molecular Quantum Mechanics
Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Release Date : 2011
Category : Science
Total pages :537
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This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

The Theory of Molecular Spectroscopy: The quantum mechanics and group theory of vibrating and rotating molecules

The Theory of Molecular Spectroscopy: The quantum mechanics and group theory of vibrating and rotating molecules
Author : Casper Jan Hendrik Schutte
Publisher : Unknown
Release Date : 1976
Category : Group theory
Total pages :512
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Volume 1.

Spectroscopy and Dynamics of Single Molecules

Spectroscopy and Dynamics of Single Molecules
Author : Anonim
Publisher : Elsevier
Release Date : 2019-08-14
Category : Science
Total pages :402
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Spectroscopy and Dynamics of Single Molecules: Methods and Applications reviews the most recent developments in spectroscopic methods and applications. Spectroscopic techniques are the chief experimental methods for testing theoretical models and research in this area plays an important role in stimulating new theoretical developments in physical chemistry. This book provides an authoritative insight into the latest advances in the field, highlighting new techniques, current applications, and potential future developments An ideal reference for chemists and physicists alike, Spectroscopy and Dynamics of Single Molecules: Methods and Applications is a useful guide for all those working in the research, design, or application of spectroscopic tools and techniques across a wide range of fields. Includes the latest research on ultrafast vibrational and electronic dynamics, nonlinear spectroscopies, and single-molecule methods Makes the content accessible to researchers in chemistry, biophysics, and chemical physics through a rigorous multi-disciplinary approach Provides content edited by a world-renowned chemist with more than 30 years of experience in research and instruction

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
Author : Ilya Prigogine,Stuart A. Rice
Publisher : John Wiley & Sons
Release Date : 2009-09-09
Category : Science
Total pages :812
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The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Quantum Dynamics of Molecules

Quantum Dynamics of Molecules
Author : R. G. Woolley
Publisher : Springer
Release Date : 2013-04-15
Category : Science
Total pages :557
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The Advanced Study Institute on "Quantum Dynamics of Molecules: The New Experimental Challenge to Theorists," which was sponsored by the Scientific Affairs Division of NATO, was held at Trinity Hall, Ca~bridge, England from September 15th till September 29th, 1979. In all, a total of 79 lecturers and students attended the meeting: they had diverse backgrounds in chemistry, physics and mathematics. In my proposal to NATO requesting financial support for an Advanced Study Institute, I suggested that molecular physics was facing a qualitatively new experimental situation in which the exploration of previously inaccessible dynamical phenomena would become of increasing importance. At the same time I was aware that in recent years powerful theoretical techniques, that might prove crucial tools for the interpretation of the new experiments, have been developed in mathematics and theoretical physics. The aim of the ASI was to review at an advanced level these recent developments, juxtaposing new theory with new experimental pos sibilities in the hope that the participants in the-Institute would through their subsequent work increase the awareness of the whole molecular theory community of the changing nature of chemical physics. The recent developments in laser spectroscopy, particle scatter ing experiments and molecular beam technology imply that an entirely new class of phenomena involving molecules in gasses and liquids can now be investigated.

Quantum Dynamics of Molecules

Quantum Dynamics of Molecules
Author : R. G. Woolley
Publisher : Springer Science & Business Media
Release Date : 2013-06-29
Category : Science
Total pages :557
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The Advanced Study Institute on "Quantum Dynamics of Molecules: The New Experimental Challenge to Theorists," which was sponsored by the Scientific Affairs Division of NATO, was held at Trinity Hall, Ca~bridge, England from September 15th till September 29th, 1979. In all, a total of 79 lecturers and students attended the meeting: they had diverse backgrounds in chemistry, physics and mathematics. In my proposal to NATO requesting financial support for an Advanced Study Institute, I suggested that molecular physics was facing a qualitatively new experimental situation in which the exploration of previously inaccessible dynamical phenomena would become of increasing importance. At the same time I was aware that in recent years powerful theoretical techniques, that might prove crucial tools for the interpretation of the new experiments, have been developed in mathematics and theoretical physics. The aim of the ASI was to review at an advanced level these recent developments, juxtaposing new theory with new experimental pos sibilities in the hope that the participants in the-Institute would through their subsequent work increase the awareness of the whole molecular theory community of the changing nature of chemical physics. The recent developments in laser spectroscopy, particle scatter ing experiments and molecular beam technology imply that an entirely new class of phenomena involving molecules in gasses and liquids can now be investigated.

Symmetry of Intramolecular Quantum Dynamics

Symmetry of Intramolecular Quantum Dynamics
Author : Alexander V. Burenin
Publisher : Walter de Gruyter
Release Date : 2013-01-01
Category : Science
Total pages :443
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The main goal of this book is to give a systematic description of intramolecular quantum dynamics on the basis of only the symmetry principles. In this respect, the book has no analogs in the world literature. The obtained models lead to a simple, purely algebraic, scheme of calculation and are rigorous in the sense that their correctness is limited only to the correct choice of symmetry of the internal dynamics. The book is basically intended for scientists working in the field of molecular spectroscopy, quantum and structural chemistry.

Quantum Dynamics of Complex Molecular Systems

Quantum Dynamics of Complex Molecular Systems
Author : David A. Micha,Irene Burghardt
Publisher : Springer Science & Business Media
Release Date : 2006-11-22
Category : Science
Total pages :429
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Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods

Applications of Quantum Dynamics in Chemistry

Applications of Quantum Dynamics in Chemistry
Author : Fabien Gatti,Benjamin Lasorne,Hans-Dieter Meyer,André Nauts
Publisher : Springer
Release Date : 2017-09-05
Category : Science
Total pages :429
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This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

Atomic and Molecular Spectroscopy

Atomic and Molecular Spectroscopy
Author : Sune Svanberg
Publisher : Springer Science & Business Media
Release Date : 2012-12-06
Category : Science
Total pages :407
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A wide-ranging review of modern techniques in atomic and molecular spectroscopy. A brief description of atomic and molecular structure is followed by the relevant energy structure expressions. A discussion of radiative properties and the origin of spectra leads into coverage of X-ray and photoelectron spectroscopy, optical spectroscopy, and radiofrequency and microwave techniques. The treatment of laser spectroscopy investigates various tunable sources and a wide range of techniques characterized by high sensitivity and high resolution. Throughout this book, the relation between fundamental and applied aspects is shown, in particular by descriptions of applications to chemical analysis, photochemistry, surface characterisation, environmental and medical diagnostics, remote sensing and astrophysics.