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Author: Jörg Grunenberg
Publisher: John Wiley & Sons
ISBN: 3527643621
Category : Science
Languages : en
Pages : 421
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Book Description
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.
Author: Jörg Grunenberg
Publisher: John Wiley & Sons
ISBN: 3527643621
Category : Science
Languages : en
Pages : 421
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Book Description
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.
Author: Vincenzo Barone
Publisher: John Wiley & Sons
ISBN: 1118008715
Category : Science
Languages : en
Pages : 608
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Book Description
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.
Author: Christian Huck
Publisher: MDPI
ISBN: 303928052X
Category : Science
Languages : en
Pages : 496
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Book Description
In the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques. Mainly known as an analytical tool useful for sample characterization and content quantification, NIR spectroscopy is essential in various other fields, e.g. NIR imaging techniques in biophotonics, medical applications or used for characterization of food products. Its contribution in basic science and physical chemistry should be noted as well, e.g. in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation, creating prospects for the spread of NIR spectrometers at a consumer level in the form of smartphone attachments—a breakthrough not yet accomplished by any other analytical technique. A growing diversity in the related methods and applications has led to a dispersion of these contributions among disparate scientific communities. The aim of this Special Issue was to bring together the communities that may perceive NIR spectroscopy from different perspectives. It resulted in 30 contributions presenting the latest advances in the methodologies essential in near-infrared spectroscopy in a variety of applications.
Author: Malgorzata Baranska
Publisher: Springer Science & Business Media
ISBN: 9400778325
Category : Science
Languages : en
Pages : 540
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Book Description
This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. In order to meet the needs of readers, the book focuses on recent advances in technical development and potential exploitations of the theory, as well as the new applications of vibrational methods to problems of recent general interest that were difficult or even impossible to achieve in the not so distant past. Integrating vibrational spectroscopy and computational approaches serves as a handbook for people performing vibrational spectroscopy followed by chemometric analysis hence both experimental methods as well as procedures of recommended analysis are described. This volume is written for individuals who develop new methodologies and extend these applications to new realms of chemical and medicinal interest.
Author: Marek J. Wójcik
Publisher: John Wiley & Sons
ISBN: 3527349723
Category : Science
Languages : en
Pages : 548
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Book Description
Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Author: Sergey Yurchenko
Publisher: CRC Press
ISBN: 0429531834
Category : Science
Languages : en
Pages : 235
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Book Description
This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrödinger equation to enable accurate theoretical spectroscopy of polyatomic molecules. These methods are currently used to provide important molecular data for spectroscopic studies of atmospheres of astronomical objects including solar and extrasolar planets as well as cool stars. This book has collected descriptions of quantum mechanical methods into one cohesive text, making the information more accessible to the scientific community, especially for young researchers, who would like to devote their scientific career to the field of computational molecular physics. The book addresses key aspects of the high-accuracy computational spectroscopy of the medium size polyatomic molecules. It aims to describe numerical algorithms for the construction and solution of the nuclear motion Schrödinger equations with the central idea of the modern computational spectroscopy of polyatomic molecules to include the construction of the complex kinetic energy operators (KEO) into the computation process of the numerical pipeline by evaluating the corresponding coefficients of KEO derivatives on-the-fly. The book details key aspects of variational solutions of the nuclear motion Schrödinger equations targeting high accuracy, including construction of rotational and vibrational basis functions, coordinate choice, molecular symmetry as well as of intensity calculations and refinement of potential energy functions. The goal of this book is to show how to build an accurate spectroscopic computational protocol in a pure numerical manner of a general black-box type algorithm. This book will be a valuable resource for researchers, both experts and not experts, working in the area of the computational and experimental spectroscopy; PhD students and early-career spectroscopists who would like to learn basics of the modern variational methods in the field of computational spectroscopy. It will also appeal to astrophysicists and atmospheric physicists who would like to assess data and perform calculations themselves. Key features: Supported by the latest research and based on the state-of-the-art computational methods in high-accuracy computational spectroscopy of molecules. Authored by an authority in the field. Accessible to both experts and non-experts working in the area of computational and experimental spectroscopy, in addition to graduate students.
Author: Per Jensen
Publisher: John Wiley & Sons
ISBN:
Category : Mathematics
Languages : en
Pages : 696
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Book Description
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.
Author: Yukihiro Ozaki
Publisher: John Wiley & Sons
ISBN: 3527814604
Category : Technology & Engineering
Languages : en
Pages : 874
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Book Description
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.
Author: Yukihiro Ozaki
Publisher: John Wiley & Sons
ISBN: 3527344616
Category : Technology & Engineering
Languages : en
Pages : 636
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Book Description
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.
Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
