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Vibrational Intensities
The current volume is a single topic volume on the vibrational intensities in the infrared and Raman spectra. Vibrational intensities in infrared and Raman spectra are important physical quantities that are directly related to the distribution and fluctuations of electric charges in the molecule. These spectral parameters can be experimentally determined with good accuracy for many molecules. Additionally, infrared and Raman intensities are presently estimated theoretically by advanced analytical derivative ab initio molecular orbital methods. These fundamental molecular quantities are being used in structural, and other studies, on a limited basis. Features of this book - Presents in a systematic way, the theoretical approaches that are used in analyzing and predicting vibrational intensities - The formalisms developed are illustrated with detailed numerical examples - Most of the theoretical models described were obtained and then applied to chosen molecules - A consistent notation is used in presenting the different theoretical approaches, thus eliminating another barrier in understanding some methods, especially those developed by the Russian spectroscopic school.
Topics in Stereochemistry
This seminal series, first edited by Ernest Eliel, responsible for some of the major advances in stereochemistry and the winner of the ACS Priestley Medal in 1996, provides coverage of the major developments of the field of stereochemistry. The scope of this series is broadly defined to encompass all fields of chemical and biological sciences that are founded on molecular and supramolecular interactions. Insofar as chemical, physical, and biological properties are determined by molecular shape and structure, the importance of stereochemistry is fundamental to and consequential for all natural sciences. Topics in Stereochemistry serves as a multidisciplinary series that enriches all of chemis...
Fundamental World of Quantum Chemistry
Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular elec...
Environmental Effects on Molecular Structure and Properties
The holding of the 8th Jerusalem Symposium was saddened by the sudden death of Professor Ernst D. Bergmann at the very eve of this meeting. With him disappeared one of the leading world scientists in the field of physical chemistry and biochemistry. His innumerable friends and admirers over the whole world mourn him profoundly. All those who knew him personally and among them the participants in the previous Jerusalem Symposia will remember for ever the exceptional qualities of the scientist and the unusual human warmth of the man. With Ernst D. Bergmann the state of Israel lost one of the founders of its Science and one of its most brilliant and renowned representatives. The spirit which he...
Chemoinformatics
This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a mo...
Analytical Applications of FT-IR to Molecular and Biological Systems
In the past few years it has become apparent that Fourier Trans form infrared spectroscopy is developing into an excellent technique for solving some of the very difficult problems encountered in analytical chemistry. The applications of FT-IR include the detec tion and identification of chemical components separated by gas chromatography techniques, determination of low concentration com ponents in a mixture, and problems which have energy limitations such as water samples, opaque samples and biological systems. The lectures presented in this volume will be utilized at the NATO Advanced Study Institute in Florence, Italy from August 31 to September 12, 1980. These lectures are divided into ...
Advances in Molecular Vibrations and Collision Dynamics
This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O mol...
The Liquid State and Its Electrical Properties
As the various disciplines of science advance, they proliferate and tend to become more esoteric. Barriers of specialized terminologies form, which cause scientists to lose contact with their colleagues, and differences in points-of-view emerge which hinder the unification of knowledge among the various disciplines, and even within a given discipline. As a result, the scientist, and especially the student, is in many instances offered fragmented glimpses of subjects that are funda mentally synthetic and that should be treated in their own right. Such seems to be the case of the liquid state. Unlike the other states of matter -- gases, solids, and plasmas -- the liquid state has not yet recei...
Computational Spectroscopy
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.
Molecular Spectroscopy
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The A...
