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Molecular Spectroscopy and Quantum Dynamics

Molecular Spectroscopy and Quantum Dynamics
A Book

by Roberto Marquardt,Martin Quack

  • Publisher : Elsevier
  • Release : 2020-09-30
  • Pages : 374
  • ISBN : 0128172355
  • Language : En, Es, Fr & De
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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 Spectroscopy, 2 Volume Set

Molecular Spectroscopy, 2 Volume Set
A Quantum Chemistry Approach

by Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp

  • Publisher : John Wiley & Sons
  • Release : 2019-09-03
  • Pages : 640
  • ISBN : 3527344616
  • Language : En, Es, Fr & De
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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.

Symmetry of Intramolecular Quantum Dynamics

Symmetry of Intramolecular Quantum Dynamics
A Book

by Aleksandr Valentinovich Burenin

  • Publisher : Walter de Gruyter
  • Release : 2012
  • Pages : 430
  • ISBN : 9783110267532
  • Language : En, Es, Fr & De
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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.

Molecular Excitation Dynamics and Relaxation

Molecular Excitation Dynamics and Relaxation
Quantum Theory and Spectroscopy

by Leonas Valkunas,Darius Abramavicius,Tomás Mancal

  • Publisher : John Wiley & Sons
  • Release : 2013-10-04
  • Pages : 470
  • ISBN : 3527653678
  • Language : En, Es, Fr & De
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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.

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
A Book

by Casper Jan Hendrik Schutte

  • Publisher : Unknown Publisher
  • Release : 1976
  • Pages : 512
  • ISBN : 9780444106278
  • Language : En, Es, Fr & De
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Volume 1.

Atomic and Molecular Spectroscopy

Atomic and Molecular Spectroscopy
Basic Aspects and Practical Applications

by Sune Svanberg

  • Publisher : Springer Science & Business Media
  • Release : 2012-12-06
  • Pages : 407
  • ISBN : 3642973981
  • Language : En, Es, Fr & De
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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.

The Semiclassical Way to Dynamics and Spectroscopy

The Semiclassical Way to Dynamics and Spectroscopy
A Book

by Eric J. Heller

  • Publisher : Princeton University Press
  • Release : 2018-06-05
  • Pages : 472
  • ISBN : 0691163731
  • Language : En, Es, Fr & De
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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

Classical and Quantum Molecular Dynamics in NMR Spectra

Classical and Quantum Molecular Dynamics in NMR Spectra
A Book

by Sławomir Szymański,Piotr Bernatowicz

  • Publisher : Springer
  • Release : 2018-05-24
  • Pages : 402
  • ISBN : 3319907816
  • Language : En, Es, Fr & De
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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.

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics
A Book

by Ilya Prigogine,Stuart A. Rice

  • Publisher : John Wiley & Sons
  • Release : 2009-09-09
  • Pages : 812
  • ISBN : 0470142057
  • Language : En, Es, Fr & De
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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

An Introduction to Theoretical Chemistry

An Introduction to Theoretical Chemistry
A Book

by Jack Simons

  • Publisher : Cambridge University Press
  • Release : 2003-03-20
  • Pages : 461
  • ISBN : 9780521530477
  • Language : En, Es, Fr & De
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Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.

Quantum Chemistry and Molecular Spectroscopy

Quantum Chemistry and Molecular Spectroscopy
A Book

by Clifford E. Dykstra

  • Publisher : Unknown Publisher
  • Release : 1992
  • Pages : 470
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Text for a junior or senior year course in physical chemistry, intended to provide a smooth and rigorous introduction. Annotation copyrighted by Book News, Inc., Portland, OR

Ultrafast Dynamics of Quantum Systems

Ultrafast Dynamics of Quantum Systems
Physical Processes and Spectroscopic Techniques

by Baldassare di Bartolo

  • Publisher : Springer Science & Business Media
  • Release : 2006-04-11
  • Pages : 725
  • ISBN : 0306470802
  • Language : En, Es, Fr & De
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Based on a NATO Advanced Summer Institute, this volume discusses physical models, mathematical formalisms, experimental techniques, and applications for ultrafast dynamics of quantum systems. These systems are used in laser optics, spectroscopy, and utilize monochromaticity, spectral brightness, coherence, power density, and tunability of laser sources.

Elements of Quantum Mechanics

Elements of Quantum Mechanics
A Book

by Michael D. Fayer,Professor in the Department of Chemistry Michael D Fayer

  • Publisher : Oxford University Press on Demand
  • Release : 2001
  • Pages : 320
  • ISBN : 9780195141955
  • Language : En, Es, Fr & De
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Elements of Quantum Mechanics provides a solid grounding in the fundamentals of quantum theory and is designed for a first semester graduate or advanced undergraduate course in quantum mechanics for chemistry, chemical engineering, materials science, and physics students. The text includes full development of quantum theory. It begins with the most basic concepts of quantum theory, assuming only that students have some familiarity with such ideas as the uncertainty principle and quantized energy levels. Fayer's accessible approach presents balanced coverage of various quantum theory formalisms, such as the Schr: odinger representation, raising and lowering operator techniques, the matrix representation, and density matrix methods. He includes a more extensive consideration of time dependent problems than is usually found in an introductory graduate course. Throughout the book, sufficient mathematical detail and classical mechanics background are provided to enable students to follow the quantum mechanical developments and analysis of physical phenomena. Fayer provides many examples and problems with fully detailed analytical solutions. Creating a distinctive flavor throughout, Fayer has produced a challenging text with exercises designed to help students become fluent in the concepts and language of modern quantum theory, facilitating their future understanding of more specialized topics. The book concludes with a section containing problems for each chapter that amplify and expand the topics covered in the book. A complete and detailed solution manual is available.

Vibration-rotational Spectroscopy and Molecular Dynamics

Vibration-rotational Spectroscopy and Molecular Dynamics
Advances in Quantum Chemical and Spectroscopical Studies of Molecular Structures and Dynamics

by Du?an Papou?ek

  • Publisher : World Scientific
  • Release : 1997
  • Pages : 562
  • ISBN : 9789810216351
  • Language : En, Es, Fr & De
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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.

Time-Dependent Quantum Molecular Dynamics

Time-Dependent Quantum Molecular Dynamics
A Book

by J. Broeckhove,L. Lathouwers

  • Publisher : Springer Science & Business Media
  • Release : 2013-11-21
  • Pages : 428
  • ISBN : 1489923268
  • Language : En, Es, Fr & De
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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 .

Quantum Chemistry & Spectroscopy

Quantum Chemistry & Spectroscopy
A Book

by Thomas Engel,Warren J. Hehre

  • Publisher : Pearson College Division
  • Release : 2010
  • Pages : 489
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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This full-color, modern physical chemistry reference offers compelling applications and arresting illustrations that capture readers' attention and demonstrate the dynamic nature of the subject. The authors focus on core topics of physical chemistry, presented within a modern framework of applications. Modern applications are drawn from biology, environmental science, and material science. Spectroscopy applications are introduced early in concert with theory; for example, IR and rotational spectroscopy are discussed immediately after the harmonic oscillator and the rigid rotar. Modern research is featured throughout, along with new developments in the field such as scanning tunneling microscopy, bandgap engineering, quantum wells, teleportation, and quantum computing. From Classical to Quantum Mechanics; The Schrödinger Equation; The Quantum Mechanical Postulates; Using Quantum Mechanics on Simple Systems; The Particle in the Box and the Real World; Commuting and Noncommuting Operators and the Surprising Consequences; A Quantum Mechanical Model for the Vibration and Rotation of Mole; The Vibrational and Rotational Spectroscopy of Diatomic Molecules; The Hydrogen Atom; Many-Electron Atoms; Quantum States for Many-electron Atoms and Atomic Spectroscopy; The Chemical Bond in Diatomic Molecules; Molecular Structure and Energy Levels for Polyatomic Molecules; Electronic Spectroscopy; Computational Chemistry; Molecular Symmetry; Nuclear Magnetic Resonance Spectroscopy. A useful reference for chemistry professionals.

Optics and Spectroscopy

Optics and Spectroscopy
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2004
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Ohio State University Bulletin

Ohio State University Bulletin
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1959
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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The Ohio State University International Symposium on Molecular Spectroscopy

The Ohio State University International Symposium on Molecular Spectroscopy
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2021
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Computational Molecular Spectroscopy

Computational Molecular Spectroscopy
A Book

by Per Jensen,Philip R. Bunker,Philip R.. Bunker

  • Publisher : Wiley-Blackwell
  • Release : 2000-11-02
  • Pages : 670
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.