Chapter 16. Heat Transport in Molecules and Reaction Kinetics: The Role of Quantum Energy Flow and Localization

  1. M. Toda2,
  2. T. Komatsuzaki3,
  3. T. Konishi4,
  4. R. S. Berry5 and
  5. S. A. Rice6
  1. David M. Leitner

Published Online: 27 JAN 2005

DOI: 10.1002/0471712531.ch16

Geometric Structures of Phase Space in Multidimensional Chaos: Applications to Chemical Reaction Dynamics in Complex Systems, Volume 130

Geometric Structures of Phase Space in Multidimensional Chaos: Applications to Chemical Reaction Dynamics in Complex Systems, Volume 130

How to Cite

Leitner, D. M. (2005) Heat Transport in Molecules and Reaction Kinetics: The Role of Quantum Energy Flow and Localization, in Geometric Structures of Phase Space in Multidimensional Chaos: Applications to Chemical Reaction Dynamics in Complex Systems, Volume 130 (eds M. Toda, T. Komatsuzaki, T. Konishi, R. S. Berry and S. A. Rice), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471712531.ch16

Editor Information

  1. 2

    Physics Department, Nara Women's University, Nara, 630-8506, Japan

  2. 3

    Nonlinear Science Laboratory, Department of Earth and Planetary Sciences, Faculty of Science, Kobe University, Nada, Kobe, 657-8501, Japan

  3. 4

    Department of Physics, Nagoya University, Nagoya, 464-8602, Japan

  4. 5

    Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA

  5. 6

    Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 USA

Author Information

  1. Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, Nevada 89557, USA

Publication History

  1. Published Online: 27 JAN 2005
  2. Published Print: 21 JAN 2005

Book Series:

  1. Advances in Chemical Physics

Book Series Editors:

  1. Stuart A. Rice

Series Editor Information

  1. Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 USA

ISBN Information

Print ISBN: 9780471711582

Online ISBN: 9780471712534

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Keywords:

  • thermal conduction;
  • conformational isomerization;
  • Local Random Matrix Theory (LRMT);
  • Rice–Ramsperger–Kassel–Marcus (RRKM) Theory;
  • localization;
  • fractal;
  • anomalous diffusion;
  • anharmonic decay;
  • clusters;
  • proteins

Summary

The aim of this article is twofold. We first review our current picture, Local Random Matrix Theory (LRMT), of quantum energy flow and localization in moderate-sized molecules, molecules with a few dozen modes of vibration, and their influence on chemical reaction kinetics, particularly kinetics of conformational isomerization. We apply LRMT to the calculation of the rate of cyclohexane ring inversion, and compare with experiment and isomerization rates of other similar-sized organic molecules. Our second aim explores the nature of thermal transport in macromolecules, such as proteins, and clusters of molecules. We compute thermal transport coefficients for a cluster of about 1000 water molecules and for the protein myoglobin. Calculation of thermal transport in proteins must address both the anomalous subdiffusion of vibrational energy in proteins and the presence of numerous thermally accessible localized vibrational modes from which energy is transported by anharmonic decay. A new theory for the calculation of thermal transport coefficients in proteins is presented, which is based on and develops further the theory of thermal conduction in fractal objects.