Chapter 17. Finding Transition Structures

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch17

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) Finding Transition Structures, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch17

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

SEARCH

CHAPTER TOOLS

Get PDF (122K)

Keywords:

  • molecular mechanics;
  • level of theory;
  • use of symmetry;
  • algorithms;
  • using starting and ending structures;
  • reaction coordinates;
  • relaxation methods;
  • potential surface scans;
  • solvent effects;
  • transition structure;
  • MMX;
  • state change;
  • avoided crossing;
  • LST;
  • QST

Summary

Chapter seventeen is devoted to techniques for finding transition structures. A number of techniques are discussed along with their relative merits. The end of the chapter contains a prioritized checklist of steps to take.

Get PDF (122K)