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Author: Per Jensen Publisher: John Wiley & Sons ISBN: Category : Mathematics Languages : en Pages : 696
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: Per Jensen Publisher: John Wiley & Sons ISBN: Category : Mathematics Languages : en Pages : 696
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: Jörg Grunenberg Publisher: John Wiley & Sons ISBN: 3527643621 Category : Science Languages : en Pages : 421
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: Rui Fausto Publisher: Springer Science & Business Media ISBN: 9401119740 Category : Science Languages : en Pages : 458
Book Description
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.
Author: Andrzej Koleżyński Publisher: Springer ISBN: 3030013553 Category : Science Languages : en Pages : 524
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: Piotr Piecuch Publisher: Springer Science & Business Media ISBN: 9048125960 Category : Science Languages : en Pages : 447
Book Description
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.
Author: Vincenzo Barone Publisher: John Wiley & Sons ISBN: 1118008715 Category : Science Languages : en Pages : 608
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: Sune Svanberg Publisher: Springer Science & Business Media ISBN: 3642973981 Category : Science Languages : en Pages : 418
Book Description
A wide-ranging review of modern techniques in atomic and molecular spectroscopy. A brief description of atomic and molecular structure is followed by the relevant energy structure expressions. A discussion of radiative properties and the origin of spectra leads into coverage of X-ray and photoelectron spectroscopy, optical spectroscopy, and radiofrequency and microwave techniques. The treatment of laser spectroscopy investigates various tunable sources and a wide range of techniques characterized by high sensitivity and high resolution. Throughout this book, the relation between fundamental and applied aspects is shown, in particular by descriptions of applications to chemical analysis, photochemistry, surface characterisation, environmental and medical diagnostics, remote sensing and astrophysics.
Author: M.H. Repacholi Publisher: Springer Science & Business Media ISBN: 9401107270 Category : Science Languages : en Pages : 362
Book Description
A knowledge of clay is important in many spheres of scientific endeav our, particularly in natural sciences such as geology, mineralogy and soil science, but also in more applied areas like environmental and mater ials science. Over the last two decades research into clay mineralogy has been strongly influenced by the development and application of a num ber of spectroscopic techniques which are now able to yield information about clay materials at a level of detail that previously would have seemed inconceivable. This information relates not only to the precise characterization of the individual clay components themselves, but also to the ways in which these components interact with a whole range of absorbate molecules. At present, however, the fruits of this research are to be found principally in a somewhat widely dispersed form in the scientific journals, and it was thus considered to be an appropriate time to bring together a compilation of these spectroscopic techniques in a way which would make them more accessible to the non-specialist. This is the primary aim of this book. The authors of the various chapters first describe the principles and instrumentation of the individual spectro scopic techniques, assuming a minimum of prior knowledge, and then go on to show how these methods have been usefully applied to clay mineralogy in its broadest context.
Author: Geerd H.F. Diercksen Publisher: Springer Science & Business Media ISBN: 9400972008 Category : Science Languages : en Pages : 367
Book Description
This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.
Author: Per Jensen
Author: Per Jensen
Author: Jörg Grunenberg
Author: Rui Fausto
Author: Rui Fausto
Author: Andrzej Koleżyński
Author: Piotr Piecuch
Author: Vincenzo Barone
Author: Sune Svanberg
Author: M.H. Repacholi
Author: Geerd H.F. Diercksen