Applications of Quantum Dynamics in Chemistry

  • Fabien Gatti
  • Benjamin Lasorne
  • Hans-Dieter Meyer
  • André Nauts

Part of the Lecture Notes in Chemistry book series (LNC, volume 98)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
    Pages 1-6
  3. Concepts and Methods

    1. Front Matter
      Pages 7-7
    2. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 9-24
    3. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 25-79
    4. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 81-109
    5. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 111-125
    6. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 127-166
    7. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 167-199
    8. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 201-285
  4. Applications

    1. Front Matter
      Pages 287-287
    2. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 289-329
    3. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 331-350
    4. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 351-365
    5. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 367-392
    6. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
      Pages 393-424
  5. Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
    Pages E1-E1
  6. Back Matter
    Pages 425-429

About this book

Introduction

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization.

Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader.

The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material.

This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

Keywords

Chemistry in the Virtual Space Femto- and Attosecond Chemistry and Spectroscopy MCTDH Molecular Dynamics Simulations Molecular Quantum Dynamics Multi Configuration Time Dependent Hartree (MCTDH) Multidimensional Quantum Dynamics Quantum Coherence and Decoherence Quantum Computing Quantum Effects in Molecular Systems Quantum Mechanical Treatment of the Nuclei Time-dependent Quantum Mechanics Tunneling Effects in Physics and Chemistry

Authors and affiliations

  • Fabien Gatti
    • 1
  • Benjamin Lasorne
    • 2
  • Hans-Dieter Meyer
    • 3
  • André Nauts
    • 4
  1. 1.Institut des Sciences Moléculaires d’Orsay(ISMO)University of Paris-SudOrsayFrance
  2. 2.Institute Charles Gerhardt, CNRS 5253Université de MontpellierMontpellierFrance
  3. 3.Institute of Physical Chemistry, Theoretical Chemistry groupUniversity of HeidelbergHeidelbergGermany
  4. 4.Faculté des sciences, Ecole de Physique, and Institute of Condensed Matter and NanosciencesUniversité Catholique de LouvainLouvain-la-NeuveBelgium

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-53923-2
  • Copyright Information Springer International Publishing AG 2017
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-319-53921-8
  • Online ISBN 978-3-319-53923-2
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • About this book
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