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Author: Thomas G. Mayerhöfer Publisher: Elsevier ISBN: 0443220328 Category : Science Languages : en Pages : 402
Book Description
Wave Optics in Infrared Spectroscopy starts where conventional books about infrared spectroscopy end. Whereas the latter are based on the Bouguer-Beer-Lambert law, the cornerstones of this book are wave optics and dispersion theory. This gap between both levels of theory is bridged to allow a seamless transition from one to the other. Based on these foundations, the reader is able to choose which level of theory is adequate for the particular problem at hand. Advanced topics like 2D correlation analysis, chemometrics and strong coupling are introduced and viewed from a wave optics perspective. Spectral mixing rules are also considered to better understand spectra of heterogeneous samples. Finally, optical anisotropy is examined to allow a better understanding of spectral features due to orientation and orientational averaging. This discussion is based on a 4 x 4 matrix formalism, which is used not only to simulate and analyze complex materials, but also to understand vibrational circular dichroism from a (semi-) classical point of view. Wave Optics in Infrared Spectroscopy is written as a tool to reunite the fragmented field of infrared spectroscopy. It will appeal to chemists, physicists, and chemical/optical engineers. Assists the reader (including those with less physical science backgrounds) in using more of the extensive benefits that infrared spectroscopy can provide by making them better aware and informed about the higher-level theory Built on wave optics and dispersion theory versus the Bouguer-Beer-Lambert law of conventional infrared spectroscopy literature Explains the limits of lower level of theory Provides a thorough introduction to more sophisticated topics, with a smooth transition from lower to higher level theory
Author: Thomas G. Mayerhöfer Publisher: Elsevier ISBN: 0443220328 Category : Science Languages : en Pages : 402
Book Description
Wave Optics in Infrared Spectroscopy starts where conventional books about infrared spectroscopy end. Whereas the latter are based on the Bouguer-Beer-Lambert law, the cornerstones of this book are wave optics and dispersion theory. This gap between both levels of theory is bridged to allow a seamless transition from one to the other. Based on these foundations, the reader is able to choose which level of theory is adequate for the particular problem at hand. Advanced topics like 2D correlation analysis, chemometrics and strong coupling are introduced and viewed from a wave optics perspective. Spectral mixing rules are also considered to better understand spectra of heterogeneous samples. Finally, optical anisotropy is examined to allow a better understanding of spectral features due to orientation and orientational averaging. This discussion is based on a 4 x 4 matrix formalism, which is used not only to simulate and analyze complex materials, but also to understand vibrational circular dichroism from a (semi-) classical point of view. Wave Optics in Infrared Spectroscopy is written as a tool to reunite the fragmented field of infrared spectroscopy. It will appeal to chemists, physicists, and chemical/optical engineers. Assists the reader (including those with less physical science backgrounds) in using more of the extensive benefits that infrared spectroscopy can provide by making them better aware and informed about the higher-level theory Built on wave optics and dispersion theory versus the Bouguer-Beer-Lambert law of conventional infrared spectroscopy literature Explains the limits of lower level of theory Provides a thorough introduction to more sophisticated topics, with a smooth transition from lower to higher level theory
Author: Dominik Marx Publisher: Cambridge University Press ISBN: 1139477196 Category : Science Languages : en Pages : 503
Book Description
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.
Author: Peter Hamm Publisher: Cambridge University Press ISBN: 1139497073 Category : Science Languages : en Pages : 297
Book Description
2D infrared (IR) spectroscopy is a cutting-edge technique, with applications in subjects as diverse as the energy sciences, biophysics and physical chemistry. This book introduces the essential concepts of 2D IR spectroscopy step-by-step to build an intuitive and in-depth understanding of the method. This unique book introduces the mathematical formalism in a simple manner, examines the design considerations for implementing the methods in the laboratory, and contains working computer code to simulate 2D IR spectra and exercises to illustrate involved concepts. Readers will learn how to accurately interpret 2D IR spectra, design their own spectrometer and invent their own pulse sequences. It is an excellent starting point for graduate students and researchers new to this exciting field. Computer codes and answers to the exercises can be downloaded from the authors' website, available at www.cambridge.org/9781107000056.
Author: C. H. Douglass Publisher: ISBN: Category : Languages : en Pages : 88
Book Description
Programs have been developed to simulate absorption and emission spectra of atmospheric and combustion product species. The programs use tabulated constants of the molecules have been included. The calculated emission and absorption spectra can be compared to experimental spectra and can be used to predict spectral shifts due to isotopic substitution. Results for a variety of materials and conditions are presented. Keywords: Spectral simulation, Emission spectra, Absorption spectra.
Author: Da-Wen Sun Publisher: Academic Press ISBN: 008092087X Category : Technology & Engineering Languages : en Pages : 445
Book Description
Written by an international panel of professional and academic peers, the book provides the engineer and technologist working in research, development and operations in the food industry with critical and readily accessible information on the art and science of infrared spectroscopy technology. The book should also serve as an essential reference source to undergraduate and postgraduate students and researchers in universities and research institutions. Infrared (IR) Spectroscopy deals with the infrared part of the electromagnetic spectrum. It measure the absorption of different IR frequencies by a sample positioned in the path of an IR beam. Currently, infrared spectroscopy is one of the most common spectroscopic techniques used in the food industry. With the rapid development in infrared spectroscopic instrumentation software and hardware, the application of this technique has expanded into many areas of food research. It has become a powerful, fast, and non-destructive tool for food quality analysis and control. Infrared Spectroscopy for Food Quality Analysis and Control reflects this rapid technology development. The book is divided into two parts. Part I addresses principles and instruments, including theory, data treatment techniques, and infrared spectroscopy instruments. Part II covers the application of IRS in quality analysis and control for various foods including meat and meat products, fish and related products, and others. Explores this rapidly developing, powerful and fast non-destructive tool for food quality analysis and control Presented in two Parts -- Principles and Instruments, including theory, data treatment techniques, and instruments, and Application in Quality Analysis and Control for various foods making it valuable for understanding and application Fills a need for a comprehensive resource on this area that includes coverage of NIR and MVA
Author: Michael D. Fayer Publisher: CRC Press ISBN: 1466510137 Category : Science Languages : en Pages : 491
Book Description
The advent of laser-based sources of ultrafast infrared pulses has extended the study of very fast molecular dynamics to the observation of processes manifested through their effects on the vibrations of molecules. In addition, non-linear infrared spectroscopic techniques make it possible to examine intra- and intermolecular interactions and how such interactions evolve on very fast time scales, but also in some instances on very slow time scales. Ultrafast Infrared Vibrational Spectroscopy is an advanced overview of the field of ultrafast infrared vibrational spectroscopy based on the scientific research of the leading figures in the field. The book discusses experimental and theoretical topics reflecting the latest accomplishments and understanding of ultrafast infrared vibrational spectroscopy. Each chapter provides background, details of methods, and explication of a topic of current research interest. Experimental and theoretical studies cover topics as diverse as the dynamics of water and the dynamics and structure of biological molecules. Methods covered include vibrational echo chemical exchange spectroscopy, IR-Raman spectroscopy, time resolved sum frequency generation, and 2D IR spectroscopy. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results. It will serve as an excellent resource for those new to the field, experts in the field, and individuals who want to gain an understanding of particular methods and research topics.
Author: Marek J. Wójcik Publisher: Springer ISBN: 981105651X Category : Science Languages : en Pages : 507
Book Description
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Author: Thomas G. Mayerhöfer
Author: Thomas G. Mayerhöfer
Author: Dominik Marx
Author: Peter Hamm
Author: C. H. Douglass
Author: Thomas von Clarmann
Author: George Firanescu
Author: J. Sandström
Author: Da-Wen Sun
Author: Michael D. Fayer
Author: Marek J. Wójcik