Theory and Methods of Computational Vibronic Spectroscopy PDF Download
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Author: Sergey A. Astakhov
Publisher: Nova Science Publishers
ISBN:
Category : Computers
Languages : en
Pages : 96
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Book Description
This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.
Author: Sergey A. Astakhov
Publisher: Nova Science Publishers
ISBN:
Category : Computers
Languages : en
Pages : 96
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Book Description
This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.
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: 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: Max Diem
Publisher: John Wiley & Sons
ISBN: 1118824865
Category : Science
Languages : en
Pages : 469
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Book Description
Modern Vibrational Spectroscopy and Micro-Spectroscopy: Theory, Instrumentation and Biomedical Applications unites the theory and background of conventional vibrational spectroscopy with the principles of microspectroscopy. It starts with basic theory as it applies to small molecules and then expands it to include the large biomolecules which are the main topic of the book with an emphasis on practical experiments, results analysis and medical and diagnostic applications. This book is unique in that it addresses both the parent spectroscopy and the microspectroscopic aspects in one volume. Part I covers the basic theory, principles and instrumentation of classical vibrational, infrared and Raman spectroscopy. It is aimed at researchers with a background in chemistry and physics, and is presented at the level suitable for first year graduate students. The latter half of Part I is devoted to more novel subjects in vibrational spectroscopy, such as resonance and non-linear Raman effects, vibrational optical activity, time resolved spectroscopy and computational methods. Thus, Part 1 represents a short course into modern vibrational spectroscopy. Part II is devoted in its entirety to applications of vibrational spectroscopic techniques to biophysical and bio-structural research, and the more recent extension of vibrational spectroscopy to microscopic data acquisition. Vibrational microscopy (or microspectroscopy) has opened entirely new avenues toward applications in the biomedical sciences, and has created new research fields collectively referred to as Spectral Cytopathology (SCP) and Spectral Histopathology (SHP). In order to fully exploit the information contained in the micro-spectral datasets, methods of multivariate analysis need to be employed. These methods, along with representative results of both SCP and SHP are presented and discussed in detail in Part II.
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: Andrzej Koleżyński
Publisher: Springer
ISBN: 3030013553
Category : Science
Languages : en
Pages : 524
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Book Description
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.
Author: Philip C H Mitchell
Publisher: World Scientific
ISBN: 9814482005
Category : Science
Languages : en
Pages : 670
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Book Description
Inelastic neutron scattering (INS) is a spectroscopic technique in which neutrons are used to probe the dynamics of atoms and molecules in solids and liquids. This book is the first, since the late 1960s, to cover the principles and applications of INS as a vibrational-spectroscopic technique. It provides a hands-on account of the use of INS, concentrating on how neutron vibrational spectroscopy can be employed to obtain chemical information on a range of materials that are of interest to chemists, biologists, materials scientists, surface scientists and catalyst researchers. This is an accessible and comprehensive single-volume primary text and reference source.
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: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
Author: William T. Arkin
Publisher: Nova Publishers
ISBN: 9781600211126
Category : Science
Languages : en
Pages : 348
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Book Description
It is expected that ongoing advances in optics will revolutionise the 21st century as they began doing in the last quarter of the 20th. Such fields as communications, materials science, computing and medicine are leaping forward based on developments in optics. This series presents leading edge research on optics and lasers from researchers spanning the globe.
