Molecular Spectroscopy: A Quantum Chemistry Approach

Book Preface

The purpose of this book is to outline the state-of-the-art quantum chemical approach to molecular spectroscopy. Over the last two decades or so, molecular spectroscopy has made remarkable progress; several novel spectroscopies such as terahertz spectroscopy, tip-enhanced Raman scattering (TERS), and far-ultraviolet (FUV) spectroscopy in condensed phase have emerged. Moreover, existing spectroscopies have shown prominent advances in this period. The advances in spectroscopies lie in the development of theory, instruments, spectral analysis, and applications. In spectral analysis quantum chemical approach is particularly important. It is useful not only for spectral analysis such as band assignments but also for studies of structure, reactions, and physical and chemical properties of molecules.

This book aims at making a strong bridge between molecular spectroscopy and quantum chemistry. For the last quarter of a century quantum chemistry has been extensively used for various spectroscopies such as vibrational spectroscopy, electronic spectroscopy, and nuclear magnetic resonance spectroscopy. However, one cannot find a good book that connects spectroscopy and quantum chemistry. This book may be the first one that explains comprehensively how quantum chemical approach can be applied to molecular spectroscopy. It covers FUV spectroscopy, UV–visible spectroscopy, near-infrared (NIR) spectroscopy, IR spectroscopy, far-IR spectroscopy/terahertz spectroscopy, Raman spectroscopy, and NMR spectroscopy. Almost all kinds of molecular spectro-scopies are presented in this book. For quantum chemical approaches various new calculation methods are introduced. The recent rapid progress in supercomputers has made it possible to utilize these new methods. For example, anhar-monic quantum chemical calculations are becoming popular due to advances in supercomputers. In applications many chapters deal with studies of hydrogen bonding and inter- and intramolecular interactions. In this book, we invited front runners from many countries who are currently very active in the molecular spectroscopy–quantum chemistry field.
This book is very useful not only for chemistry but also for applied physics, material sciences, biosciences, and industrial applications. It is suitable for molecular spectroscopists who are interested in quantum chemistry and quantumchemistswho areinterestedinmolecular spectroscopy.Wehopethisbook will find many readers among students at graduate level as well as researchers and engineers in academia and industry.

Last but not the least, we would be most grateful if the book can inspire readers to use novel quantum chemistry approaches for molecular spectroscopy studies
and/or to attempt to develop new approaches by themselves.
In closing, we would like to thank Dr. Lifen Yang, Ms. Shirly Samuel, and Mr. Jayakumar Ramprasad of Wiley for their continuous efforts in publishing
this book.
April 2019
Yukihiro Ozaki, Sanda, Japan
Marek Janusz Wójcik, Krakow, Poland
Jürgen Popp, Jena, Germany