Download or read book Structures and Conformations of Non Rigid Molecules written by J. Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
Download or read book Gas Phase IR Spectroscopy and Structure of Biological Molecules written by Anouk M. Rijs and published by Springer. This book was released on 2015-06-03 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Download or read book High Resolution Infrared Spectroscopy in Astronomy written by Hans Ulrich Käufl and published by Springer Science & Business Media. This book was released on 2005-07-18 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Two specialized new instruments for ESO's VLT, VISIR and CRIRES, spawned the idea for this workshop. CRIRES is a dedicated very high resolution infrared spectrograph; VISIR features a high resolution spectroscopic mode. Together, the instruments combine the sensitivity of an 8m-telescope with the now well-established reliability of VLT-facility instruments. High resolution here means that lines in cool stellar atmospheres and HII-regions can be resolved. The astrophysical topics discussed in this rather specialized workshop range from the inner solar system to active galactic nuclei. There are many possibilities for new discoveries with these instruments, but the unique capability, which becomes available through high-resolution infrared spectroscopy, is the observation of molecular rotational-vibrational transitions in many astrophysical environments. Particularly interesting and surprising in this context, many papers on modeling and laboratory spectroscopy at the workshop appear to indicate that astronomical observations are lagging a bit behind in this field. The papers are an interesting mix of reports from existing high resolution facilities, reports on modeling efforts of synthetic spectra and reports on laboratory spectra. In this sense, a fruitful exchange between molecular physics and astronomy was again accomplished and is documented in this volume.
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter written by Takeshi Hasegawa and published by Springer. This book was released on 2017-04-25 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information—for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity—FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader’s convenience.
Download or read book Biophotonics written by Matthew Baker and published by Morgan & Claypool Publishers. This book was released on 2016-02-01 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biophotonic diagnostics/biomedical spectroscopy can revolutionise the medical environment by providing a responsive and objective diagnostic environment. This book aims to explain the fundamentals of the physical techniques used combined with the particular requirements of analysing medical/clinical samples as a resource for any interested party. In addition, it will show the potential of this field for the future of medical science and act as a driver for translation across many different biological problems/questions.
Download or read book Handbook of High resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications
Download or read book Infrared Spectroscopy in Conservation Science written by Michele R. Derrick and published by Getty Publications. This book was released on 2000-03-16 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides practical information on the use of infrared (IR) spectroscopy for the analysis of materials found in cultural objects. Designed for scientists and students in the fields of archaeology, art conservation, microscopy, forensics, chemistry, and optics, the book discusses techniques for examining the microscopic amounts of complex, aged components in objects such as paintings, sculptures, and archaeological fragments. Chapters include the history of infrared spectroscopy, the basic parameters of infrared absorption theory, IR instrumentation, analysis methods, sample collection and preparation, and spectra interpretation. The authors cite several case studies, such as examinations of Chumash Indian paints and the Dead Sea Scrolls. The Institute’s Tools for Conservation series provides practical scientific procedures and methodologies for the practice of conservation. The series is specifically directed to conservation scientists, conservators, and technical experts in related fields.
Download or read book Laboratory Astrophysics written by Guillermo M. Muñoz Caro and published by Springer. This book was released on 2018-10-11 with total page 237 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the most recent, relevant, comprehensive and significant aspects in the well-established multidisciplinary field Laboratory Astrophysics. It focuses on astrophysical environments, which include asteroids, comets, the interstellar medium, and circumstellar and circumplanetary regions. Its scope lies between physics and chemistry, since it explores physical properties of the gas, ice, and dust present in those systems, as well as chemical reactions occurring in the gas phase, the bare dust surface, or in the ice bulk and its surface. Each chapter provides the necessary mathematical background to understand the subject, followed by a case study of the corresponding system. The book provides adequate material to help interpret the observations, or the computer models of astrophysical environments. It introduces and describes the use of spectroscopic tools for laboratory astrophysics. This book is mainly addressed to PhD graduates working in this field or observers and modelers searching for information on ice and dust processes.
Download or read book Technical Abstract Bulletin written by and published by . This book was released on with total page 828 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectroscopy in Life Science written by Friedrich Siebert and published by John Wiley & Sons. This book was released on 2008-07-15 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors describe basic theoretical concepts of vibrational spectroscopy, address instrumental aspects and experimental procedures, and discuss experimental and theoretical methods for interpreting vibrational spectra. It is shown how vibrational spectroscopy provides information on general aspects of proteins, such as structure, dynamics, and protein folding. In addition, the authors use selected examples to demonstrate the application of Raman and IR spectroscopy to specific biological systems, such as metalloproteins, and photoreceptors. Throughout, references to extensive mathematical and physical aspects, involved biochemical features, and aspects of molecular biology are set in boxes for easier reading. Ideal for undergraduate as well as graduate students of biology, biochemistry, chemistry, and physics looking for a compact introduction to this field.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Encyclopedia of Spectroscopy and Spectrometry written by and published by Academic Press. This book was released on 2016-09-22 with total page 3716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This third edition of the Encyclopedia of Spectroscopy and Spectrometry, Three Volume Set provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. The new edition will include over 80 new articles across the field. These will complement those from the previous edition, which have been brought up-to-date to reflect the latest trends in the field. Coverage in the third edition includes: Atomic spectroscopy Electronic spectroscopy Fundamentals in spectroscopy High-Energy spectroscopy Magnetic resonance Mass spectrometry Spatially-resolved spectroscopic analysis Vibrational, rotational and Raman spectroscopies The new edition is aimed at professional scientists seeking to familiarize themselves with particular topics quickly and easily. This major reference work continues to be clear and accessible and focus on the fundamental principles, techniques and applications of spectroscopy and spectrometry. Incorporates more than 150 color figures, 5,000 references, and 300 articles for a thorough examination of the field Highlights new research and promotes innovation in applied areas ranging from food science and forensics to biomedicine and health Presents a one-stop resource for quick access to answers and an in-depth examination of topics in the spectroscopy and spectrometry arenas
Download or read book Database Needs for Modeling and Simulation of Plasma Processing written by Panel on Database Needs in Plasma Processing and published by National Academies Press. This book was released on 1996-11-04 with total page 75 pages. Available in PDF, EPUB and Kindle. Book excerpt: In spite of its high cost and technical importance, plasma equipment is still largely designed empirically, with little help from computer simulation. Plasma process control is rudimentary. Optimization of plasma reactor operation, including adjustments to deal with increasingly stringent controls on plant emissions, is performed predominantly by trial and error. There is now a strong and growing economic incentive to improve on the traditional methods of plasma reactor and process design, optimization, and control. An obvious strategy for both chip manufacturers and plasma equipment suppliers is to employ large-scale modeling and simulation. The major roadblock to further development of this promising strategy is the lack of a database for the many physical and chemical processes that occur in the plasma. The data that are currently available are often scattered throughout the scientific literature, and assessments of their reliability are usually unavailable. "Database Needs for Modeling and Simulation of Plasma Processing" identifies strategies to add data to the existing database, to improve access to the database, and to assess the reliability of the available data. In addition to identifying the most important needs, this report assesses the experimental and theoretical/computational techniques that can be used, or must be developed, in order to begin to satisfy these needs.
Download or read book Binary Fluorides written by Donald T. Hawkins and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: Coverage For some time, we have contemplated a comprehensive review of the structures and force fields of the binary fluorides. This bibliography of 1498 references marks the first step of that effort. We are pub lishing this material now rather than waiting until the review is complete some two years hence because we believe that the information already accumulated will be of immediate use to a broad spectrum of researchers. Anyone ambitious enough to read through all the articles on binary fluorides will find that the struc tures and force fields of many of these molecules are at present unknown. For example, it has not been clearly established to which point group(s) the lanthanide trifluorides should be assigned. There remain interesting problems relating to the role of Jahn-Teller and pseudo-Jahn-Teller distortions in some of the transition metal fluorides such as VF , MoF , ReF , and ReF , to name only a few. One s s 6 7 also finds fascinating examples of large-amplitude motions, or pseudorotations, as they are often called, in such molecules as XeF 6, I F 7, and PF 5' For those binary fluorides whose equilibrium geometries are precisely known, there still exists the problem of accurately determining the harmonic force field. In a few cases, most notably the Group VA trifluorides, there has been some attempt made at extracting the cubic and quartic contributions to the force field.
Download or read book Molecules in Superfluid Helium Nanodroplets written by Alkwin Slenczka and published by Springer Nature. This book was released on 2022-05-28 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book covers recent advances in experiments using the ultra-cold, very weakly perturbing superfluid environment provided by helium nanodroplets for high resolution spectroscopic, structural and dynamic studies of molecules and synthetic clusters. The recent infra-red, UV-Vis studies of radicals, molecules, clusters, ions and biomolecules, as well as laser dynamical and laser orientational studies, are reviewed. The Coulomb explosion studies of the uniquely quantum structures of small helium clusters, X-ray imaging of large droplets and electron diffraction of embedded molecules are also described. Particular emphasis is given to the synthesis and detection of new species by mass spectrometry and deposition electron microscopy.
Download or read book Publications of the National Institute of Standards and Technology Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1988 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt:
