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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.
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Surface Enhanced Vibrational Spectroscopy (SEVS) has reached maturity as an analytical technique, but until now there has been no single work that describes the theory and experiments of SEVS. This book combines the two important techniques of surface-enhanced Raman scattering (SERS) and surface-enhanced infrared (SEIR) into one text that serves as the definitive resource on SEVS. Discusses both the theory and the applications of SEVS and provides an up-to-date study of the state of the art Offers interpretations of SEVS spectra for practicing analysts Discusses interpretation of SEVS spectra, which can often be very different to the non-enhanced spectrum - aids the practicing analyst
Annotation Optical spectroscopy represents one of the most powerful and useful investigation tools. Due to the broad range of applications in scientific and technological Research, its potential is very great. Among the large variety of its branches, a leading role is played by Raman spectroscopy that, allowing the non-destructive material characterisation, is the most-widely utilised diagnostic-tool in Research laboratories. An encounter opportunity for Researchers working in the Spectroscopy field is offered by the Conference organised by the National Group of Raman Spectroscopy and non-linear effects (GNSR). The GNSR Meeting represents an appointment, usually recurring every two years. Its main purpose is to act as a common forum for Spectroscopists, where the most recent and relevant Italian results and applications are presented. The GNSR Conference, hence, constitutes an opportunity for a stimulating exchange of ideas and experiences among the members of the lively Scientific Community involved, including a variety of Scientists, such as Physicists, Chemists, Engineers, Architects, Historians of Art, active in the field of Raman spectroscopy and non-linear effects. Offering the possibility of both divulging assessed results and exploring the feasibility of new projects, the GNSR Meeting promotes the advancement of Raman spectroscopy and related techniques not only in Research, but also in Industry and Education.
This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
High resolution Fourier transform spectra of linear molecules have evoked a great deal of interest during the last several years, which could be seen from the several hundreds of papers published in the journal on the spectra of diatomic and small linear polyatomic molecules. This book describes the advantages of FT Spectroscopy, the techniques employed in absorption and emission spectroscopy, and presents the theoretical models and formulas used in the analyses and interpretation of the spectra. The Perturbations observed in the spectra due to Fermi, Darling-Dennison, Coriolis, and other anharmonic resonances; and vibrational and rotational l-type resonances etc. are discussed with suitable examples. The types of information obtained from FT spectroscopy of two to ten atomic linear molecules, their observed transitions and spectral perturbation etc. are presented along with figures and curves.
The lattice dynamics of molecular crystals has undergone an enor mous progress in these last twenty years or so. The experimental and theoretical advances have been realized by two different approaches. From one side molecular spectroscopists have been primarily interested in the vibrational properties of the molecules themselves subjected to the perturbing influence of the crystal environment. From the other side the lattice dynamical theory familiar in solid state physics for atomic lattices has been extended to molecular arrays. Although the overlap between the two approaches has been considerable the reference material is rather scattered in specialized papers. The purpose of this book is to partly fill this gap and to discuss the lattice dynamical theory of molecular crystals in a compact and specialized form. As such, the book is not intended exclusively for researchers and specialists in the field but also for graduate students entering an activity in solid state mo lecular spectroscopy.
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