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.

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.

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.

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.

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrödinger equation to enable accurate theoretical spectroscopy of polyatomic molecules. These methods are currently used to provide important molecular data for spectroscopic studies of atmospheres of astronomical objects including solar and extrasolar planets as well as cool stars. This book has collected descriptions of quantum mechanical methods into one cohesive text, making the information more accessible to the scientific community, especially for young researchers, who would like to devote their scientific career to the field of computational molecular physics. The book addresses key aspects of the high-accuracy computational spectroscopy of the medium size polyatomic molecules. It aims to describe numerical algorithms for the construction and solution of the nuclear motion Schrödinger equations with the central idea of the modern computational spectroscopy of polyatomic molecules to include the construction of the complex kinetic energy operators (KEO) into the computation process of the numerical pipeline by evaluating the corresponding coefficients of KEO derivatives on-the-fly. The book details key aspects of variational solutions of the nuclear motion Schrödinger equations targeting high accuracy, including construction of rotational and vibrational basis functions, coordinate choice, molecular symmetry as well as of intensity calculations and refinement of potential energy functions. The goal of this book is to show how to build an accurate spectroscopic computational protocol in a pure numerical manner of a general black-box type algorithm. This book will be a valuable resource for researchers, both experts and not experts, working in the area of the computational and experimental spectroscopy; PhD students and early-career spectroscopists who would like to learn basics of the modern variational methods in the field of computational spectroscopy. It will also appeal to astrophysicists and atmospheric physicists who would like to assess data and perform calculations themselves. Key features: Supported by the latest research and based on the state-of-the-art computational methods in high-accuracy computational spectroscopy of molecules. Authored by an authority in the field. Accessible to both experts and non-experts working in the area of computational and experimental spectroscopy, in addition to graduate students.

An essential reference for optical sensor system design This is the first text to present an integrated view of the optical and mathematical analysis tools necessary to understand computational optical system design. It presents the foundations of computational optical sensor design with a focus entirely on digital imaging and spectroscopy. It systematically covers: Coded aperture and tomographic imaging Sampling and transformations in optical systems, including wavelets and generalized sampling techniques essential to digital system analysis Geometric, wave, and statistical models of optical fields The basic function of modern optical detectors and focal plane arrays Practical strategies for coherence measurement in imaging system design The sampling theory of digital imaging and spectroscopy for both conventional and emerging compressive and generalized measurement strategies Measurement code design Linear and nonlinear signal estimation The book concludes with a review of numerous design strategies in spectroscopy and imaging and clearly outlines the benefits and limits of each approach, including coded aperture and imaging spectroscopy, resonant and filter-based systems, and integrated design strategies to improve image resolution, depth of field, and field of view. Optical Imaging and Spectroscopy is an indispensable textbook for advanced undergraduate and graduate courses in optical sensor design. In addition to its direct applicability to optical system design, unique perspectives on computational sensor design presented in the text will be of interest for sensor designers in radio and millimeter wave, X-ray, and acoustic systems.

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.