Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Written by leading experts in the field, this book gives a wide-ranging and coherent treatment of water in confining geometries. It compiles and relates interdisciplinary work on this hot topic of research important in many areas of science and technology.

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

Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. - Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion - Presents the most recent developments in the detection and interpretation of ultra-fast phenomena - Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Originally published in 1931, this book is concerned with the task of furthering the development of the physical method of molecular rays and was intended for the general reader. Written from an experimental standpoint, the book is a user-friendly survey, which could only be otherwise obtained by extensive reading of original papers. Chapters are broad in scope and range from 'The Diffraction of molecular rays' to 'Chemical equilibria, ionisation and spectroscopic applications'. Notably, chapter one, which deals with the technique of the production and measurement of the rays, has been written in more detail and serves as a laboratory manual for beginners in experimental work in molecular rays. Diagrams and plate sections are included for reference. This book includes almost every problem of surface chemistry and will be of great value to scholars in the field as well as to anyone with an interest in the history of physical chemistry.

This is the first ever compendium of double photoionisation spectra, covering some 70 of the most important small and medium sized molecules and thus providing an essential starting point for studies of the consequences of ionisation by high energy photons in both terrestrial and astrophysical environments. It also provides a complete non-mathematical description of all the phenomena and pathways involved in molecular double photoionisation. Most spectra are presented with identification of the electronic states and leading orbital configurations. The technique of magnetic bottle time-of-flight electron spectroscopy, used for all the spectra, is fully explained and compared with other techniques. For each molecule, the book gives full references to relevant work by complementary techniques and to theoretical calculations. Written in a clear non-mathematical style, this book is accessible to students as well as more experienced researchers. The authors have designed the layout for easy retrieval of any desired spectrum through the systematic organisation and ordering of the compounds and thorough indexing. As well as being a compendium of spectra, the book is a textbook covering all the known phenomenological aspects of molecular double photoionisation. The important phenomena are first mentioned in the introductory chapters, and are discussed in more detail in connection with the groups of molecules and individual cases where they are most relevant. The most useful spectra will be available in digital form for users.

Owing to the advances of vacuum ultraviolet and ultrafast lasers and third generation synchrotron sources, the research on photoionization, photoelectrons, and photodetachment has gained much vitality in recent years. These new light sources, together with ingenious experimental techniques, such as the coincidence imaging, molecular beam, pulsed field ionization photoelectron, mass-analyzed threshold ion, and pulsed field ion pair schemes, have allowed spectroscopic, dynamic, and energetic studies of gaseous species to a new level of detail and accuracy. Profitable applications of these methods to liquids are emerging.This invaluable two-volume review consists of twenty-two chapters, focusing on recent developments in photoionization and photodetachment studies of atoms; molecules, transient species, clusters, and liquids.