Chapter 18. Reaction Coordinates

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch18

Book Title

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Additional Information

How to Cite

Young, D. C. (2002) Reaction Coordinates, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch18

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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CHAPTER TOOLS

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Keywords:

  • minimum energy path;
  • least motion path;
  • relaxation methods;
  • reaction dynamics;
  • IRC;
  • MEP;
  • steepest descent;
  • coordinate driving;
  • CHAIN

Summary

Chapter eighteen covers methods for computing reaction coordinates. The importance of the level of theory chosen for this process is discussed. A list of suggestions for choosing an algorithm is presented.

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