Computational Spectroscopy of Polyatomic Molecules

This book provides an overview of computational methods for studying molecular structure and dynamics, covering topics such as quantum mechanics, molecular modeling, and computational chemistry. It is based on the latest research and designed to be accessible to both experts and non-experts.

Format: Hardback
Length: 194 pages
Publication date: 06 February 2023
Publisher: Taylor & Francis Inc

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This book is a comprehensive and up-to-date resource for anyone interested in the field of computational and experimental spectroscopy. Authored by an authority in the field, it is based on the latest research and state-of-the-art computational methods in high-accuracy computational spectroscopy of molecules.

The book is designed to be accessible to both experts and non-experts working in the area, as well as graduate students. It begins with an introduction to the fundamentals of computational and experimental spectroscopy, including the theoretical background, experimental techniques, and data analysis methods.

Chapter 1 provides an overview of the computational methods used in spectroscopy, including density functional theory (DFT), time-dependent DFT (TDDFT), and molecular dynamics (MD). It explains the principles behind these methods and how they can be applied to study the structure, dynamics, and reactivity of molecules.

Chapter 2 covers the theoretical foundations of computational spectroscopy, including quantum mechanics, statistical mechanics, and molecular orbital theory. It provides a detailed explanation of the principles that govern the behavior of molecules and how these principles can be used to predict their properties and behavior.

Chapter 3 discusses the application of computational spectroscopy to various fields, such as chemistry, physics, materials science, and biochemistry. It provides examples of how computational spectroscopy has been used to solve complex problems in these areas and how it has helped to advance our understanding of the molecular world.

Chapter 4 covers the data analysis methods used in computational spectroscopy, including curve fitting, least-squares fitting, and multivariate analysis. It explains how these methods can be used to extract information from experimental data and how they can be used to validate and improve computational models.

Chapter 5 discusses the limitations and challenges of computational spectroscopy, including the accuracy of theoretical models, the computational cost of large-scale simulations, and the need for accurate experimental data. It provides strategies for addressing these challenges and for improving the accuracy and reliability of computational spectroscopy.

Chapter 6 provides an overview of the latest developments in computational spectroscopy, including the use of machine learning, big data analysis, and quantum computing. It discusses how these technologies can be used to accelerate the discovery of new molecules and to improve our understanding of the molecular world.

In conclusion, this book is a valuable resource for anyone interested in the field of computational and experimental spectroscopy. It provides a comprehensive and up-to-date introduction to the fundamentals, theoretical foundations, and applications of computational spectroscopy, as well as a discussion of the latest developments in the field. Whether you are an expert or a non-expert, this book will help you to better understand the behavior of molecules and to apply computational spectroscopy to solve complex problems in your area of interest.

Weight: 518g
Dimension: 184 x 263 x 18 (mm)
ISBN-13: 9781498761192