Computational Molecular Spectroscopy

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 ...

Author: Per Jensen

Publisher: John Wiley & Sons Incorporated

ISBN: UOM:39015049545075

Category: Science

Page: 670

View: 971

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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.
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Recent Experimental and Computational Advances in Molecular Spectroscopy

On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy.

Author: Rui Fausto

Publisher: Springer Science & Business Media

ISBN: 9789401119740

Category: Science

Page: 454

View: 127

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Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
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Computational Spectroscopy

This book is a must-have for Spectroscopists, Theoretical Chemists, Libraries, and Physical Chemists wanting to catch up with the state-of-the-art in Computational Spectroscopy.

Author: Jörg Grunenberg

Publisher: John Wiley & Sons

ISBN: 9783527643622

Category: Science

Page: 432

View: 352

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Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
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Computational Strategies for Spectroscopy

This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects.

Author: Vincenzo Barone

Publisher: John Wiley & Sons

ISBN: 9781118008713

Category: Science

Page: 608

View: 253

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Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
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Molecular Spectroscopy Experiment and Theory

This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences.

Author: Andrzej Koleżyński

Publisher: Springer

ISBN: 9783030013554

Category: Science

Page: 524

View: 100

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This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
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Advances in the Theory of Atomic and Molecular Systems

This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

Author: Piotr Piecuch

Publisher: Springer Science & Business Media

ISBN: 9789048125968

Category: Science

Page: 448

View: 656

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Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
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Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules.

Author: Stavros C. Farantos

Publisher: Springer

ISBN: 9783319099880

Category: Science

Page: 158

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This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.
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Molecular Spectroscopy

Mol. Phys. 111: 2746–2756. 5 Jensen, P. and Bunker, P.R. (2000). Computational Molecular Spectroscopy. Chichester: Wiley. 6 Barone, V. (2011). Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems. Wiley.

Author: Yukihiro Ozaki

Publisher: John Wiley & Sons

ISBN: 9783527814626

Category: Technology & Engineering

Page: 448

View: 583

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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.
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Theory of Sum Frequency Generation Spectroscopy

This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy.

Author: Akihiro Morita

Publisher: Springer

ISBN: 9789811316074

Category: Science

Page: 264

View: 825

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This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy. SFG spectroscopy is widely used as a powerful tool of surface characterization, although theoretical interpretation of the obtained spectra has been a major bottleneck for most users. Recent advances in SFG theory have brought about a breakthrough in the analysis methods beyond conventional empirical ones, and molecular dynamics (MD) simulation of SFG spectroscopy allows for simultaneous understanding of observed spectra and interface structure in unprecedented detail. This book explains these recently understood theoretical aspects of SFG spectroscopy by the major developer of the theory. The theoretical topics are treated at basic levels for undergraduate students and are described in relation to computational chemistry, such as molecular modeling and MD simulation, toward close collaboration of SFG spectroscopy and computational chemistry in the near future.
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