Recent Experimental and Computational Advances in Molecular Spectroscopy

Recent Experimental and Computational Advances in Molecular Spectroscopy
Author: Rui Fausto
Publisher: Springer Science & Business Media
Total Pages: 458
Release: 2012-12-06
Genre: Science
ISBN: 9401119740

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.

Low Temperature Molecular Spectroscopy

Low Temperature Molecular Spectroscopy
Author: Rui Fausto
Publisher: Springer Science & Business Media
Total Pages: 622
Release: 2013-11-11
Genre: Science
ISBN: 9400902816

Molecular spectroscopy has achieved rapid and significant progress in recent years, the low temperature techniques in particular having proved very useful for the study of reactive species, phase transitions, molecular clusters and crystals, superconductors and semiconductors, biochemical systems, astrophysical problems, etc. The widening range of applications has been accompanied by significant improvements in experimental methods, and low temperature molecular spectroscopy has been revealed as the best technique, in many cases, to establish the connection between experiment and theoretical calculations. This, in turn, has led to a rapidly increasing ability to predict molecular spectroscopic properties. The combination of an advanced tutorial standpoint with an emphasis on recent advances and new perspectives in both experimental and theoretical molecular spectroscopy contained in this book offers the reader insight into a wide range of techniques, particular emphasis being given to supersonic jet and matrix isolation techniques, spectroscopy in cryogenic solutions (including liquid noble gases), and in both crystalline and amorphous states. Suitable quantum chemical methods are also considered, as are empirically based force field methods for calculating spectra of large molecular systems. The wide range of topics covered includes: molecular dynamics and reactivity, time-resolved and high-resolution spectroscopy, conformational analysis, hydrogen bonding and solvent effects, structure and dynamics of weakly bound complexes, transition metal and organic photochemistry, spectroscopy of excited states, ab initio prediction of molecular spectra, and biochemical and astrophysical applications.

Molecular Spectroscopy—Experiment and Theory

Molecular Spectroscopy—Experiment and Theory
Author: Andrzej Koleżyński
Publisher: Springer
Total Pages: 529
Release: 2018-10-10
Genre: Science
ISBN: 3030013553

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.

Molecular Spectroscopy: Modern Research V3

Molecular Spectroscopy: Modern Research V3
Author: K.N. Rao
Publisher: Elsevier
Total Pages: 467
Release: 2012-12-02
Genre: Science
ISBN: 0323149324

Molecular Spectroscopy: Modern Research, Volume III is a collection of papers presented at the 40th Annual Molecular Spectroscopy Symposium, held at the Ohio State University. The contributors of this seven-chapter text cover the significant advances in molecular spectroscopic research and their application in chemistry. Chapters 1 and 2 discuss first the higher-order vibration-rotation interactions in molecules and then present formulas and an insight into the direction being taken in theoretical pursuits. Chapter 3 provides an extensive compilation of published intensity and collision broadening parameters derived from infrared spectra. This chapter also contains a detailed discussion using consistent notation of some of the methods commonly applied to extract such information from laboratory spectra. Chapter 4 examines a variety of laser systems and their application in investigations involving triatomic free radicals and ions, while chapter 5 considers the developments in the microwave spectroscopic studies on nonpolar molecules when their symmetry is reduced by isotopic substitution. Chapter 6 emphasizes the quasi-linear molecular problem to develop an appreciation of the symptoms of quasi-linearity and theoretical treatments thereof. This chapter also examines the increasing role of highly resolved spectra in the interpretation of various large-amplitude motions in molecules. Lastly, Chapter 7 describes the electric multipolar moments of hydrogen and its isotopes. Spectroscopists, chemists, and researchers will find this work invaluable.