© 2014

Molecular Quantum Dynamics

From Theory to Applications

  • Fabien Gatti
  • An educational and accessible introduction to the field of molecular quantum dynamics

  • Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes

  • Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts

  • Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany)


Part of the Physical Chemistry in Action book series (PCIA)

Table of contents

  1. Front Matter
    Pages i-ix
  2. Fabien Gatti, Benjamin Lasorne
    Pages 1-30
  3. Hua Guo, Jianyi Ma, Jun Li
    Pages 59-80
  4. Zhigang Sun, Bin Zhao, Shu Liu, Dong-H. Zhang
    Pages 81-116
  5. Oriol Vendrell, Markus Schröder, Hans-Dieter Meyer
    Pages 117-145
  6. Sebastian Thallmair, Robert Siemering, Patrick Kölle, Matthias Kling, Matthias Wollenhaupt, Thomas Baumert et al.
    Pages 213-248
  7. Alex Brown, Ryan R. Zaari
    Pages 249-270
  8. Fabien Gatti, Benjamin Lasorne
    Pages 271-273

About this book


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.


Molecular Quantum Dynamics Non-adiabatic Transitions Nuclear Quantum Mechanical Effects Quantum Coherence Survival Quantum Entanglement in Molecules Quantum Interference Quantum Superpositions in Molecules Spin-orbit and Vibronic Coupling Tunneling Effects in Chemistry and Physics Zero Point Effects

Editors and affiliations

  • Fabien Gatti
    • 1
  1. 1.Institut Charles GERHARDT - CNRS 5253Université Montpellier 2Montpellier CedexFrance

Bibliographic information

Industry Sectors
Chemical Manufacturing