This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heteroge
Molecular Quantum Dynamics: From Theory to Applications
β Scribed by Fabien Gatti (eds.)
- Publisher
- Springer-Verlag Berlin Heidelberg
- Year
- 2014
- Tongue
- English
- Leaves
- 281
- Series
- Physical Chemistry in Action
- Edition
- 1
- Category
- Library
No coin nor oath required. For personal study only.
β¦ Synopsis
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
β¦ Table of Contents
Front Matter....Pages i-ix
Introduction and Conceptual Background....Pages 1-30
Elementary MoleculeβSurface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations....Pages 31-58
Tunneling in Unimolecular and Bimolecular Reactions....Pages 59-80
Reactive Scattering and Resonance....Pages 81-116
Vibrational Spectroscopy and Molecular Dynamics....Pages 117-145
Vibronic Coupling Effects in Spectroscopy and Non-adiabatic Transitions in Molecular Photodynamics....Pages 147-180
Non-adiabatic Photochemistry: Ultrafast Electronic State Transitions and Nuclear Wavepacket Coherence....Pages 181-211
The Interplay of Nuclear and Electron Wavepacket Motion in the Control of Molecular Processes: A Theoretical Perspective....Pages 213-248
The Dynamics of Quantum Computing in Molecules....Pages 249-270
Conclusions....Pages 271-273
β¦ Subjects
Theoretical and Computational Chemistry; Physical Chemistry; Math. Applications in Chemistry; Quantum Computing; Spectroscopy/Spectrometry
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