Chapter 12. Population Analysis

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch12

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) Population Analysis, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch12

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:

  • Mulliken;
  • Löwdin;
  • natural bond-order;
  • atoms in molecules;
  • AIM;
  • electrostatic charges;
  • charges derived from molecular structure;
  • charges;
  • NBO;
  • NPA;
  • MK;
  • Chelp;
  • ChelpG;
  • ESP;
  • Del Re;
  • Pullman;
  • Gasteiger;
  • Q-equilibrate

Summary

Chapter twelve discusses population analysis techniques for extracting information from wave functions. The relative merits of various techniques are discussed.

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